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
-4.2803 1.9738 -0.8293 O 0 5 0 0 0 0 0 0 0 0 0 0
1.2256 -1.4334 -0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5659 0.7397 -0.7737 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9707 1.3552 0.1812 N 0 3 1 0 0 0 0 0 0 0 0 0
-4.1798 -0.7548 -0.9316 N 0 0 3 0 0 0 0 0 0 0 0 0
3.3484 -0.5861 -0.0337 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4059 -0.1746 1.3014 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6168 -0.1240 0.3090 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2147 1.2669 1.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5452 1.9354 1.5013 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2985 -0.6550 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8179 -0.9754 -0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6613 -1.1492 2.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4375 1.5679 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0154 -0.9881 -2.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9499 -0.8007 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9725 -1.4551 -1.8522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1033 -1.2796 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6114 -1.6054 -1.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0283 -0.3058 -0.3318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4701 0.2633 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7467 -0.1771 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2877 1.5571 -0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9717 -1.5576 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8411 0.6763 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3822 2.4107 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6589 1.9702 -0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5543 -1.6946 2.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4994 -0.6241 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4209 1.7799 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9559 1.3323 2.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3031 1.6563 2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4822 3.0231 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7965 -1.2063 3.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8577 -2.1628 2.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5260 -0.8378 3.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6918 1.1496 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9871 1.0715 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6136 2.6471 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0745 -0.9581 -1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8253 -1.9762 -2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8377 -0.2297 -2.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5648 -0.5491 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3458 -1.7115 -2.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0547 -1.9795 -2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5174 -1.5226 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3345 1.9739 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4522 -2.2979 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0341 -1.8217 0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8422 0.3502 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2418 3.4185 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5109 2.6350 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1190 -1.0023 2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7542 -2.7118 2.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4905 -1.4912 2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 20 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 2 0 0 0 0
16 43 1 0 0 0 0
17 19 2 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
19 45 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 26 1 0 0 0 0
23 47 1 0 0 0 0
24 28 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
26 27 2 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
M CHG 2 1 -1 4 1
4. 国际命名与标识
4.1 IUPAC Name
(3,4,8b-trimethyl-3-oxido-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-ium-7-yl) N-(2-ethylphenyl)carbamate
4.2 InChl
InChI=1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)28-16-10-11-19-17(14-16)22(2)12-13-25(4,27)20(22)24(19)3/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26)
4.3 InChlKey
MVHRCJQCKYPDRL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC=CC=C1NC(=O)OC2=CC3=C(C=C2)N(C4C3(CC[N+]4(C)[O-])C)C
4.5 lsomeric SMILES
-
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
