3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 0 0 0 0 0 0999 V2000
4.4041 -0.3845 0.6193 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8850 3.3406 0.1941 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4330 -1.4899 1.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4641 -3.5276 0.7506 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9612 -0.9830 0.3154 N 0 0 0 0 0 0 0 0 0 0 0 0
9.4492 0.2206 1.1635 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6429 -1.4764 -1.3130 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6913 1.8843 0.4696 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8315 -0.5234 -0.3624 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2455 0.4356 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2084 -1.7565 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2019 0.9938 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1658 -1.1984 1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0499 -1.5150 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3592 0.7521 2.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6302 -1.0531 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2353 -1.2329 -1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9735 -2.2735 -2.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7545 0.8812 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7533 -0.1220 0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9589 0.5341 0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7550 -1.1727 0.2394 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3614 -1.0574 -2.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2937 0.6915 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3618 2.1042 0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4735 -0.7611 -0.5983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7475 -1.5295 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4004 -0.9367 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0070 -0.8214 -1.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1637 -0.1500 0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4383 1.8986 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1336 -1.5457 0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9452 -2.2269 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8112 2.4127 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2599 2.5186 -1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3635 -2.2972 0.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0056 3.5469 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4544 3.6529 -1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1727 4.1670 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6898 0.5733 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3328 1.0405 0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6991 -1.7531 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9923 -2.8015 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4224 2.0385 0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7081 0.9902 2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7348 -1.3435 2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0980 -1.7749 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3475 -1.2242 -1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0391 -2.6094 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6036 1.7985 1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3060 0.2007 2.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9351 0.6967 3.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1316 -1.5881 -3.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1640 -2.9730 -2.7381 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8753 -2.8716 -2.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3813 -1.3619 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7078 -1.0796 -3.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3786 2.6071 0.6324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8398 -2.0907 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0324 -0.9054 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6658 -0.6831 -2.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0683 0.4154 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9243 -3.3130 0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9440 1.9381 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7442 2.1269 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6200 3.9564 0.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4826 3.9472 1.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3155 4.1357 -2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7999 5.0501 -0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2569 -2.0056 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 25 1 0 0 0 0
2 66 1 0 0 0 0
3 36 1 0 0 0 0
3 70 1 0 0 0 0
4 36 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 21 1 0 0 0 0
8 25 1 0 0 0 0
8 58 1 0 0 0 0
9 24 2 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 13 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 16 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 20 1 0 0 0 0
19 24 1 0 0 0 0
19 25 2 0 0 0 0
20 21 2 0 0 0 0
20 27 1 0 0 0 0
21 30 1 0 0 0 0
22 28 1 0 0 0 0
22 56 1 0 0 0 0
23 29 2 0 0 0 0
23 57 1 0 0 0 0
24 31 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 33 2 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
30 32 2 0 0 0 0
30 62 1 0 0 0 0
31 34 2 0 0 0 0
31 35 1 0 0 0 0
32 33 1 0 0 0 0
32 36 1 0 0 0 0
33 63 1 0 0 0 0
34 37 1 0 0 0 0
34 64 1 0 0 0 0
35 38 2 0 0 0 0
35 65 1 0 0 0 0
37 39 2 0 0 0 0
37 67 1 0 0 0 0
38 39 1 0 0 0 0
38 68 1 0 0 0 0
39 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-3-[N-[4-[methyl-[2-(4-methylpiperazin-1-yl)acetyl]amino]phenyl]-C-phenylcarbonimidoyl]-1H-indole-6-carboxylic acid
4.2 InChl
InChI=1S/C30H31N5O4/c1-33-14-16-35(17-15-33)19-26(36)34(2)23-11-9-22(10-12-23)31-28(20-6-4-3-5-7-20)27-24-13-8-21(30(38)39)18-25(24)32-29(27)37/h3-13,18,32,37H,14-17,19H2,1-2H3,(H,38,39)
4.3 InChlKey
SDJMWYVJAVLZEG-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)O)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
