Mol:
130-89-2.mol by:chem960.com
ChemDraw08031019472D
…………
0 -2.5657 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4192 -3.6765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1071 -0.6331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6643 -1.9215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5536 -2.5657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4428 -1.9215 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1107 -3.8431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -4.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2250 -5.1750 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0
1 6 1 0 0 0
2 3 1 0 0 0
3 4 2 0 0 0
3 23 1 0 0 0
4 5 1 0 0 0
5 6 2 0 0 0
5 8 1 0 0 0
6 7 1 0 0 0
7 10 2 0 0 0
8 21 1 0 0 0
8 9 2 0 0 0
9 10 1 0 0 0
20 11 1 6 0 0
16 11 1 1 0 0
12 13 1 0 0 0
12 17 1 0 0 0
13 16 1 0 0 0
13 15 1 1 0 0
14 16 1 0 0 0
14 18 1 0 0 0
15 19 2 0 0 0
17 20 1 0 0 0
17 18 1 0 0 0
20 21 1 0 0 0
21 22 1 1 0 0
23 24 1 0 0 0
M END
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盐酸奎宁 MDL: MFCD00078498
盐酸奎宁 InChIKey: LBSFSRMTJJPTCW-DSXUQNDKSA-N
盐酸奎宁 Inchi: 1S/C20H24N2O2.ClH/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1H/t13-,14-,19-,20+;/m0./s1
盐酸奎宁 SMILES: Cl[H].[H][C@](O)(C1=CC=NC2=CC=C(OC)C=C12)[C@@]1([H])C[C@@H]2CC[N@]1C[C@@H]2C=C
盐酸奎宁 BRN: 91867