Mol:
60-93-5.mol by:chem960.com
ChemDraw08031019472D
…………
0
4.7247 2.9035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7675 1.6572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2110 1.8627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2548 0.6174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3685 0.2052 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9265 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5943 6.6387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.4889 3.8776 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
13.5822 3.8776 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
3 2 1 1 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
8 7 1 1 0 0 0
8 3 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
10 5 1 6 0 0 0
10 11 1 0 0 0 0
11 12 1 6 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 12 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
19 22 1 0 0 0 0
22 23 2 0 0 0 0
23 16 1 0 0 0 0
11 24 1 0 0 0 0
M END
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二盐酸奎宁 MDL:
MFCD00151247
二盐酸奎宁 InChIKey:
NNKXWRRDHYTHFP-HZQSTTLBSA-N
二盐酸奎宁 Inchi:
1S/C20H24N2O2.2ClH/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;2*1H/t13-,14-,19-,20+;;/m0../s1
二盐酸奎宁 SMILES:
O[C@H](C1=C2C=C(C=CC2=NC=C1)OC)[C@H]3N4CC[C@@]([H])(C3)[C@@H](C=C)C4.[H]Cl.[H]Cl