3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-2.7791 -2.8935 0.8294 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3254 -1.7514 -0.0542 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1483 0.8691 0.3563 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2591 0.8481 -0.1790 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.2226 -0.6114 0.1733 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3731 -0.2971 -0.5090 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3372 -1.8459 -0.0286 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6466 0.5906 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8733 -1.5240 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6643 -0.8827 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7615 2.0854 -0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1038 0.0037 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5556 2.4725 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5403 1.3339 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6239 0.2709 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0688 -1.0174 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 1.6098 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6521 0.6079 1.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2237 1.5108 -0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4204 -0.7329 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8342 0.5791 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9141 -2.0934 -1.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6072 0.8679 1.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2170 -0.3892 1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4548 -0.5140 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4197 -2.2076 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7224 0.4726 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1089 1.5013 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2845 -2.4203 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7443 -1.3607 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6987 -1.1007 -1.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0365 -1.7835 0.2406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4661 2.9126 -0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6282 1.9665 -1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3699 2.7899 0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9850 3.3255 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6301 -0.0414 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7795 -2.0498 -0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7041 -2.5830 1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2258 2.6368 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7202 1.0626 1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8443 -0.2889 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4562 1.3229 1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7458 2.3038 -0.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1673 1.9967 -1.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7468 1.3062 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4632 -1.2414 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1466 -2.4246 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6163 -2.9153 -1.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6730 1.1120 1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4745 -0.1206 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0746 1.6234 2.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 39 1 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 2 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
4.2 InChl
InChI=1S/C19H29NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m1/s1
4.3 InChlKey
WEQLWGNDNRARGE-DJIMGWMZSA-N
4.4 Canonical SMILES
CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1O)OC)OC
4.5 lsomeric SMILES
CC(C)C[C@@H]1CN2CCC3=CC(=C(C=C3[C@H]2C[C@H]1O)OC)OC
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
