3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
3.3573 2.1670 1.4870 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2812 0.0419 -2.5768 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0613 2.0459 -0.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1853 -1.8229 0.4217 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.3256 1.2489 0.3248 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4048 -0.3885 0.7557 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2504 -1.4677 0.1441 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0569 0.0526 0.3460 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6185 0.4654 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1427 -2.2611 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8190 -0.0154 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2500 -2.6865 0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8527 -0.9109 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6199 -2.3794 0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6231 -1.9418 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0237 0.8691 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0340 -0.1635 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6755 1.1882 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8383 -3.4082 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9356 1.7518 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0878 0.8291 -1.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3767 -0.4990 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5991 2.2200 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3093 0.5238 -0.4732 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9242 1.8617 -0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1584 3.0210 2.3111 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9408 -0.3416 -3.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2683 -0.2379 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1686 -1.7152 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1851 0.2299 1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4130 0.3840 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4804 1.5249 0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2406 -3.3240 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2431 -2.1647 1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3141 -2.5556 2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0231 -3.7433 0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4150 -2.8660 0.9028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6431 -2.7919 -0.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7340 -1.7705 1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4182 -1.3739 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7975 2.1041 0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2405 -4.0592 0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6115 -3.6395 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8870 -3.6717 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7830 1.4347 -2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6919 -1.5376 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3014 3.2623 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3459 0.2699 -0.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6653 2.6401 -0.5802 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0681 2.4998 2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5768 3.2774 3.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4048 3.9422 1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8759 -0.8702 -3.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1334 0.5272 -4.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2841 -1.0247 -4.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 26 1 0 0 0 0
2 21 1 0 0 0 0
2 27 1 0 0 0 0
3 20 2 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
5 41 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 2 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 19 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 1 0 0 0 0
16 21 2 0 0 0 0
17 18 1 0 0 0 0
17 22 2 0 0 0 0
18 23 2 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
21 45 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 25 2 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (E)-2-[(3R)-3-ethyl-1,2,3,4,6,7,12,12b-octahydroindolo[2,3-a]quinolizin-2-yl]-3-methoxyprop-2-enoate
4.2 InChl
InChI=1S/C22H28N2O3/c1-4-14-12-24-10-9-16-15-7-5-6-8-19(15)23-21(16)20(24)11-17(14)18(13-26-2)22(25)27-3/h5-8,13-14,17,20,23H,4,9-12H2,1-3H3/b18-13+/t14-,17?,20?/m0/s1
4.3 InChlKey
NMLUOJBSAYAYEM-WODWAOHHSA-N
4.4 Canonical SMILES
CCC1CN2CCC3=C(C2CC1C(=COC)C(=O)OC)NC4=CC=CC=C34
4.5 lsomeric SMILES
CC[C@H]1CN2CCC3=C(C2CC1/C(=C\OC)/C(=O)OC)NC4=CC=CC=C34
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
