3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 67 0 0 0 0 0 0 0999 V2000
1.0909 -2.7655 0.6162 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1311 4.0404 -0.0259 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7657 -1.5821 0.1695 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8174 0.5938 -0.2534 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4706 2.8284 -1.1849 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8510 1.3886 -0.4135 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1855 -1.6659 -2.2995 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6015 0.6319 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8696 -0.5537 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9831 0.2855 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0534 -1.1019 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4847 -0.5726 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9054 1.8399 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3968 4.1340 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2653 2.9185 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5234 1.7458 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1400 1.9601 0.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3556 3.9379 -1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6989 -1.7866 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6063 -1.9360 -0.7630 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1831 1.0267 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1469 1.0116 0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7261 -2.7333 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2640 -1.7871 0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3259 2.5401 -0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7313 2.9522 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7028 -2.5453 -1.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9190 -1.2917 -1.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4014 0.3555 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4389 -1.0307 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2640 1.8083 1.9921 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3225 -0.0854 1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0033 -3.5992 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9480 -3.1824 -1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4275 0.7158 2.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4419 -0.2152 2.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2445 -4.2436 0.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2006 -4.0367 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5152 -2.5586 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4295 2.7878 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0372 4.9860 -0.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8974 4.3970 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8404 3.7293 -2.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7613 4.8509 -1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1703 2.1083 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2940 -2.8668 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7541 2.9848 -1.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7418 1.9114 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6406 0.8866 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3597 -0.6058 -2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3277 0.9237 0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3956 -1.5329 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4661 2.5224 2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6710 -1.3435 -3.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1103 -0.8120 1.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2740 -3.7710 1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6932 -3.0214 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7535 0.5924 3.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5495 -1.0576 3.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4644 -4.9114 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1586 -4.5464 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 26 2 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 39 1 0 0 0 0
4 12 1 0 0 0 0
4 16 2 0 0 0 0
5 18 1 0 0 0 0
5 26 1 0 0 0 0
5 48 1 0 0 0 0
6 22 1 0 0 0 0
6 25 1 0 0 0 0
6 49 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
7 54 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 12 2 0 0 0 0
10 11 1 0 0 0 0
10 21 2 0 0 0 0
11 24 2 0 0 0 0
12 19 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 25 2 0 0 0 0
16 26 1 0 0 0 0
17 22 1 0 0 0 0
17 31 2 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
20 23 1 0 0 0 0
20 28 2 0 0 0 0
21 29 1 0 0 0 0
21 45 1 0 0 0 0
22 32 2 0 0 0 0
23 27 1 0 0 0 0
23 33 2 0 0 0 0
24 30 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
27 34 2 0 0 0 0
28 50 1 0 0 0 0
29 30 2 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
31 35 1 0 0 0 0
31 53 1 0 0 0 0
32 36 1 0 0 0 0
32 55 1 0 0 0 0
33 37 1 0 0 0 0
33 56 1 0 0 0 0
34 38 1 0 0 0 0
34 57 1 0 0 0 0
35 36 2 0 0 0 0
35 58 1 0 0 0 0
36 59 1 0 0 0 0
37 38 2 0 0 0 0
37 60 1 0 0 0 0
38 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(1H-indole-3-carbonyl)-N-[2-(1H-indol-3-yl)ethyl]-9H-pyrido[3,4-b]indole-3-carboxamide
4.2 InChl
InChI=1S/C31H23N5O2/c37-30(23-17-34-25-11-5-2-9-21(23)25)29-28-22(20-8-3-6-12-26(20)35-28)15-27(36-29)31(38)32-14-13-18-16-33-24-10-4-1-7-19(18)24/h1-12,15-17,33-35H,13-14H2,(H,32,38)
4.3 InChlKey
CRZUUBDECIOALN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C3=CC(=NC(=C3N2)C(=O)C4=CNC5=CC=CC=C54)C(=O)NCCC6=CNC7=CC=CC=C76
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
