9847786 -OEChem-05211319262D 71 71 0 1 0 0 0 0 0999 V2000 2.2690 2.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 12.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 9.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 11.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 10.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 9.9669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 12.4669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 3.6200 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2690 6.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 3.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 5.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 10.9669 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.0010 11.4669 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8671 10.9669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 11.4669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7456 5.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3471 5.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5244 4.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9230 3.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 4.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 6.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7830 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 7.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 7.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0930 6.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 6.5831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 7.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8250 7.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 6.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 5.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0230 4.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 2.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 3.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7331 6.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1360 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4231 0.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 0.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0431 1.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7320 2.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 11.7769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 10.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 9.6569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 12.7769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 11.2769 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2700 11.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 65 1 0 0 0 0 2 32 1 0 0 0 0 2 69 1 0 0 0 0 3 31 1 0 0 0 0 3 68 1 0 0 0 0 4 33 1 0 0 0 0 4 71 1 0 0 0 0 5 34 1 0 0 0 0 5 70 1 0 0 0 0 6 33 2 0 0 0 0 7 34 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 11 10 1 6 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 41 1 0 0 0 0 14 20 1 0 0 0 0 14 21 2 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 42 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 24 2 0 0 0 0 20 54 1 0 0 0 0 21 25 1 0 0 0 0 22 27 1 0 0 0 0 22 55 1 0 0 0 0 23 28 2 0 0 0 0 23 56 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 25 26 2 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 29 2 0 0 0 0 27 59 1 0 0 0 0 28 29 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 32 1 0 0 0 0 31 34 1 0 0 0 0 31 67 1 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 M END > 9847786 > 1 > 474 > 8 > 5 > 10 > AAADcfB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAACAAADTzhmAYyDoMAAgCIAiDSCAICAAAgIAAIiAFOCIgJNjaCkRKEcAAl4BGJmAfT0OIOoAACAAAIAABAAAQAABAAAAAAAAAAAA== > 2,3-dihydroxybutanedioic acid;2-[(1R)-3-(diisopropylamino)-1-phenyl-propyl]-4-methyl-phenol > 2,3-dihydroxybutanedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol > 2,3-dihydroxybutanedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol > 2,3-bis(oxidanyl)butanedioic acid;2-[(1R)-3-[di(propan-2-yl)amino]-1-phenyl-propyl]-4-methyl-phenol > 2-[(1R)-3-(diisopropylamino)-1-phenyl-propyl]-4-methyl-phenol;tartaric acid > InChI=1S/C22H31NO.C4H6O6/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24;5-1(3(7)8)2(6)4(9)10/h6-12,15-17,20,24H,13-14H2,1-5H3;1-2,5-6H,(H,7,8)(H,9,10)/t20-;/m1./s1 > TWHNMSJGYKMTRB-VEIFNGETSA-N > 475.257003 > C26H37NO7 > 475.57448 > CC1=CC(=C(C=C1)O)C(CCN(C(C)C)C(C)C)C2=CC=CC=C2.C(C(C(=O)O)O)(C(=O)O)O > CC1=CC(=C(C=C1)O)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2.C(C(C(=O)O)O)(C(=O)O)O > 139 > 475.257003 > 0 > 34 > 1 > 2 > 0 > 0 > 0 > 2 > 3 > 1 5 255 > 11 10 6 14 20 8 14 21 8 15 22 8 15 23 8 32 2 3 20 24 8 21 25 8 22 27 8 23 28 8 24 26 8 25 26 8 27 29 8 28 29 8 31 3 3 $$$$