3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 54 0 1 0 0 0 0 0999 V2000
2.4342 0.9314 -1.2193 N 0 0 2 0 0 0 0 0 0 0 0 0
1.2110 -2.0243 2.4506 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1932 1.3825 -1.5593 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1492 -1.8296 1.4489 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8941 0.8477 0.4978 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7766 -0.6762 0.5074 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1128 1.4830 -0.9072 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1320 -1.2315 1.8319 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1858 1.2822 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1459 -1.3637 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4564 1.4276 0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1882 -1.1660 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2196 1.1858 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0175 -2.5560 1.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0704 1.6693 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2518 -1.8313 0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1259 1.6374 1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1248 -1.0249 -1.9219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0362 1.5375 -2.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3906 2.0676 -0.5554 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2916 -2.3454 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4483 2.0805 1.8867 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1603 -1.5569 -2.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0765 2.2849 0.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2383 -2.2114 -2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2670 2.5747 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0688 -0.4770 2.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4565 0.7208 2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1047 2.3303 1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9955 -0.8814 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4286 -1.6923 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7078 2.1698 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0463 0.4830 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5020 -3.3887 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9874 -2.9172 1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8160 -2.7765 3.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3729 1.8039 -2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7030 -2.4140 2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6542 1.4966 2.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7458 -0.6422 -2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4306 1.3272 -3.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1415 2.6244 -2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0284 1.1103 -2.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8814 2.2252 -1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1328 -2.8457 -0.2196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0051 2.2637 2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1203 -1.4866 -3.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1114 2.6165 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0376 -2.6199 -2.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
2 36 1 0 0 0 0
3 7 1 0 0 0 0
3 15 1 0 0 0 0
3 37 1 0 0 0 0
4 8 1 0 0 0 0
4 16 1 0 0 0 0
4 38 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 17 2 0 0 0 0
12 16 1 0 0 0 0
12 18 2 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 20 2 0 0 0 0
16 21 2 0 0 0 0
17 22 1 0 0 0 0
17 39 1 0 0 0 0
18 23 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 24 1 0 0 0 0
20 44 1 0 0 0 0
21 25 1 0 0 0 0
21 45 1 0 0 0 0
22 24 2 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,8bS)-8b-[(3aR,8bS)-2,3,3a,4-tetrahydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
4.2 InChl
InChI=1S/C21H24N4/c1-25-13-11-21(15-7-3-5-9-17(15)24-19(21)25)20-10-12-22-18(20)23-16-8-4-2-6-14(16)20/h2-9,18-19,22-24H,10-13H2,1H3/t18-,19-,20-,21-/m1/s1
4.3 InChlKey
GIJFCQMARBCAJG-XRXFAXGQSA-N
4.4 Canonical SMILES
CN1CC[C@@]2([C@@H]1NC3=CC=CC=C32)[C@@]45CCN[C@@H]4NC6=CC=CC=C56
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
