3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
4.1500 1.1401 -1.7448 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8384 -2.3381 -1.3154 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9759 -0.6919 -1.5304 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1813 1.5333 2.0171 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4202 -2.9339 0.8893 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3465 -0.3544 2.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8240 -1.6917 2.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8639 0.4449 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0284 -2.1761 -1.8024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7588 -2.7475 1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4016 -3.0203 -0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7873 -0.0111 -0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1153 1.6234 1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3133 0.3417 2.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4111 1.3329 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1023 0.1730 -2.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0658 -2.7107 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9004 0.2783 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3473 1.4341 -1.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3523 2.6478 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8147 -0.4775 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1490 1.2945 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0924 2.2585 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3855 2.4602 -0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4762 0.4589 0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1221 1.8065 0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8945 -0.0750 -1.6891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2351 -2.0504 3.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8604 -1.6143 2.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0874 -2.4165 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5099 -2.3220 -2.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4365 -2.5135 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0784 -3.7129 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9680 -2.8809 0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4702 -4.0811 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3421 0.0975 3.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5046 2.2432 2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2754 -3.2882 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3826 -0.1723 -2.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4814 -0.6322 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8267 2.3339 -1.9370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7589 3.5559 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0991 -1.5237 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8255 3.3114 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5904 3.2406 -1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2795 0.1297 1.6307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6506 2.5159 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2622 -0.9459 -1.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4420 -0.1695 -0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6428 -0.0315 -2.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 27 1 0 0 0 0
2 17 2 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
3 16 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 37 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
5 38 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 2 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 13 2 0 0 0 0
8 18 1 0 0 0 0
9 11 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 17 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 15 1 0 0 0 0
12 21 2 0 0 0 0
13 20 1 0 0 0 0
14 36 1 0 0 0 0
15 19 1 0 0 0 0
15 23 2 0 0 0 0
16 19 2 0 0 0 0
16 39 1 0 0 0 0
18 22 2 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 24 2 0 0 0 0
20 42 1 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
23 26 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 26 2 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-indol-1-yl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]propanamide
4.2 InChl
InChI=1S/C22H23N3O2/c1-27-18-6-7-20-19(14-18)17(15-24-20)8-11-23-22(26)10-13-25-12-9-16-4-2-3-5-21(16)25/h2-7,9,12,14-15,24H,8,10-11,13H2,1H3,(H,23,26)
4.3 InChlKey
JPTKMCNJDHLIRF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)NC=C2CCNC(=O)CCN3C=CC4=CC=CC=C43
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
