3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-4.5428 0.5015 -1.0539 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1266 2.6311 -0.2473 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4613 -3.2939 -1.1621 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2313 1.4265 0.5738 N 0 0 3 0 0 0 0 0 0 0 0 0
2.4071 -1.2179 -0.0440 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2099 0.0124 0.3906 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5676 -0.6032 -0.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6876 -0.0788 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1006 -0.4523 -0.6435 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5573 0.9899 0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7268 2.3511 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0672 2.3754 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4454 0.9604 -0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5403 1.7844 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8647 0.4849 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7423 -0.9013 -0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6486 -1.4460 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1449 1.0661 -0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7878 1.4859 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8420 -1.7317 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8444 -1.2732 1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2519 0.2460 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0222 -2.7830 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1004 -1.1309 -0.5228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3914 -2.2678 2.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8920 0.8641 -1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0243 -0.5345 1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2608 -0.1003 -1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2955 -1.6589 -0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5245 -0.6546 -1.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8886 2.0265 2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3265 3.3711 1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8028 2.9520 1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9299 2.8739 -0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7650 2.8105 0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 -2.1519 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2793 2.1381 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7262 -2.8042 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5961 -0.3145 2.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8297 -3.3182 0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2409 0.6902 -0.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9741 -1.7490 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9571 -2.0787 3.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4765 -2.1596 2.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1433 -3.3028 2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3869 -0.0091 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9061 1.6763 -2.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4252 1.1549 -0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 26 1 0 0 0 0
2 19 2 0 0 0 0
3 23 2 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
5 36 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 2 0 0 0 0
9 13 1 0 0 0 0
9 17 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 2 0 0 0 0
13 19 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
17 23 1 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
20 24 1 0 0 0 0
20 38 1 0 0 0 0
21 25 1 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 40 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S,12bS)-2-[(Z)-1-oxobut-2-en-2-yl]-1,2,6,7,12,12b-hexahydroindolo[2,3-a]quinolizine-3-carboxylate
4.2 InChl
InChI=1S/C21H22N2O3/c1-3-13(12-24)16-10-19-20-15(14-6-4-5-7-18(14)22-20)8-9-23(19)11-17(16)21(25)26-2/h3-7,11-12,16,19,22H,8-10H2,1-2H3/b13-3+/t16-,19-/m0/s1
4.3 InChlKey
NTVLUSJWJRSPSM-AHHXMMTISA-N
4.4 Canonical SMILES
CC=C(C=O)C1CC2C3=C(CCN2C=C1C(=O)OC)C4=CC=CC=C4N3
4.5 lsomeric SMILES
C/C=C(\C=O)/[C@@H]1C[C@H]2C3=C(CCN2C=C1C(=O)OC)C4=CC=CC=C4N3
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
