3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
4.5151 -1.4227 1.3856 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2128 1.1766 -2.6638 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8195 -2.6549 -0.3715 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3922 -0.1196 0.6379 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.8063 2.6162 0.9524 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3438 -1.1463 -0.7307 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4557 0.5122 -0.7074 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8814 -0.4495 0.5484 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5377 -0.1511 -1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3375 -2.2349 -0.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6815 0.1433 1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2189 -1.5853 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0919 0.5278 -1.4018 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9101 0.5972 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9518 1.2325 -0.5724 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1804 0.5483 0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1180 0.5898 -0.1556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7060 2.5505 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0343 1.3318 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3880 -0.7493 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6609 3.1945 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2004 0.6978 1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5620 -1.3584 -0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4692 -0.6335 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0424 -3.2127 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1524 -1.6057 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7796 1.5543 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1949 0.6121 -2.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1030 -0.6999 -2.4314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8286 -3.0304 0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9069 -2.7132 -1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6242 -0.2605 2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7848 1.2286 1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2446 -1.8394 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2054 -2.0241 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1737 -0.4953 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6017 1.4583 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8348 -1.9618 1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6640 0.5764 -3.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8617 1.3512 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5879 -0.2598 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1782 3.0886 -0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7341 -1.3688 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5317 4.2309 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9264 1.2449 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4036 -1.0380 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0832 -4.2501 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9121 -2.6985 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0693 -3.2411 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 38 1 0 0 0 0
2 13 1 0 0 0 0
2 39 1 0 0 0 0
3 23 1 0 0 0 0
3 25 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 19 2 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4S,6S)-3-ethenyl-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
4.2 InChl
InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/t13-,18-,19+,20+/m0/s1
4.3 InChlKey
BSRUJCFCZKMFMB-YGHPHNMRSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4(C=C)O)O
4.5 lsomeric SMILES
COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@]4(C=C)O)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
