3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-0.5562 -2.6942 1.3861 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8189 1.8179 0.0738 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8227 2.8923 -0.1330 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9250 1.4952 -0.1240 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8938 0.5718 0.1288 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5325 -0.9594 -0.8482 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6422 -0.7219 0.3122 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5716 -1.8597 0.2417 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9141 -2.6477 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7139 -1.0873 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7326 -1.6763 -1.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4927 0.2895 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4373 -0.7251 1.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0017 -1.6099 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5632 1.1691 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4496 1.8468 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0798 -0.7318 0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8610 0.6491 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4882 3.0782 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2223 0.9034 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5223 -3.5258 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0344 -3.0054 -1.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8803 -0.0791 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0866 -0.9804 -2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3719 -2.1925 -2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7826 -0.5174 2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9201 -1.6947 1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2312 0.0272 1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0757 -3.5089 1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1702 -2.6811 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4315 2.2431 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0634 -1.1886 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5645 2.8979 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2652 3.5308 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1941 3.7445 0.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9478 1.7200 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3596 0.2715 -1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4415 0.3703 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 29 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 16 2 0 0 0 0
4 18 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 17 2 0 0 0 0
14 30 1 0 0 0 0
15 18 2 0 0 0 0
15 31 1 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (3aR,8bR)-8b-hydroxy-6-methoxy-3a-methyl-2,3-dihydro-1H-pyrrolo[2,3-b]indole-4-carboxylate
4.2 InChl
InChI=1S/C14H18N2O4/c1-13-14(18,6-7-15-13)10-5-4-9(19-2)8-11(10)16(13)12(17)20-3/h4-5,8,15,18H,6-7H2,1-3H3/t13-,14-/m1/s1
4.3 InChlKey
LXFLDTKITJZVOC-ZIAGYGMSSA-N
4.4 Canonical SMILES
C[C@@]12[C@@](CCN1)(C3=C(N2C(=O)OC)C=C(C=C3)OC)O
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
