3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-2.7889 -3.4506 -1.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5301 3.0935 -1.3789 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5447 1.8566 0.2881 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3962 2.4402 0.5353 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6878 -2.2336 1.1374 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8480 3.0606 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4807 0.5749 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2624 -0.2292 0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6110 3.4761 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3381 1.8904 1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7976 0.6144 1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7976 0.0711 -1.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3686 -1.6040 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6910 -2.1218 -0.7781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3380 1.2028 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9181 -1.2954 -1.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8281 -0.9988 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1335 -0.9244 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4142 2.3146 -0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9088 0.0472 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6348 1.3051 -0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5438 0.2506 -0.6062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7699 -2.1569 0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8561 -2.9405 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5947 -4.2428 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6009 3.8571 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6103 2.8218 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1776 4.3791 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8758 3.7023 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5107 2.8140 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4484 0.3207 2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1881 0.7009 -1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9829 -2.1965 0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3623 1.8126 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3959 -1.7132 -2.4489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8997 -0.0819 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9677 2.2073 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5520 0.3440 -0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8439 -2.5689 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7872 -2.4408 0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9331 -3.9371 1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1904 -4.2622 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6440 -3.9296 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5605 -5.2708 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 25 1 0 0 0 0
2 19 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
4 34 1 0 0 0 0
5 17 1 0 0 0 0
5 24 1 0 0 0 0
5 39 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 2 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
12 16 2 0 0 0 0
12 32 1 0 0 0 0
13 14 2 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
20 36 1 0 0 0 0
21 22 2 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
23 24 2 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(5-methoxyindol-1-yl)ethyl]-1H-indole-6-carboxamide
4.2 InChl
InChI=1S/C20H19N3O2/c1-25-17-4-5-19-15(12-17)7-10-23(19)11-9-22-20(24)16-3-2-14-6-8-21-18(14)13-16/h2-8,10,12-13,21H,9,11H2,1H3,(H,22,24)
4.3 InChlKey
TXGZZISYOVBZMF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)N(C=C2)CCNC(=O)C3=CC4=C(C=C3)C=CN4
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
