3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 0 0 0 0 0 0999 V2000
-5.1406 -2.9853 0.0902 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3714 4.1690 0.2759 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3111 -4.3174 -0.4593 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0327 -2.6903 0.9771 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7635 -1.7819 -0.2604 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5070 3.3224 -0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3974 -0.0994 -0.2613 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2134 -1.8506 -1.2029 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9568 -2.5691 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0576 -0.8008 0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0948 -1.6667 -1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1662 0.1593 0.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4262 -0.5960 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6702 -2.6622 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3314 -1.9818 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 -1.4858 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5227 -1.8504 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1252 1.1440 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6569 -0.8584 -1.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2810 -1.2230 1.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8920 1.7997 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8481 -0.7270 -0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1222 2.1217 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5243 1.1890 -0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1591 3.1379 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4901 -0.1917 -0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8356 -0.4989 -0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4712 1.8293 -0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8093 0.4976 -0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6231 2.0806 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6472 -2.5834 0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0022 2.3122 1.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3240 2.6863 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8426 -3.4572 2.1649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0823 3.1495 1.8177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4040 3.5236 -0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7832 3.7552 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7218 -3.2728 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2927 -3.1610 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3542 -1.3026 1.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1705 -0.1974 1.0192 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9856 -2.2712 -1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8097 -1.1869 -2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8157 0.7679 -0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3985 0.8507 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8731 -1.0665 0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1684 0.1007 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8366 -3.0625 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6162 -3.5387 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5147 -1.5862 -2.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8472 -2.2315 2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3271 -0.4780 -2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6572 -1.1269 1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7426 -0.9780 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9835 4.2103 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2300 2.6043 -0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8528 0.2487 -1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0336 -1.9410 -1.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5935 -1.5348 1.2514 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4760 -2.7159 0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4626 1.8463 2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0369 2.5132 -1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9223 4.9695 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8918 -4.5156 1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7741 -3.1950 2.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0192 -3.3357 2.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3775 3.3298 2.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9498 3.9950 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6243 4.4069 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 8 1 0 0 0 0
1 31 1 0 0 0 0
2 25 1 0 0 0 0
2 63 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
6 23 1 0 0 0 0
6 25 1 0 0 0 0
6 55 1 0 0 0 0
7 22 1 0 0 0 0
7 24 2 0 0 0 0
8 27 1 0 0 0 0
8 58 1 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
9 39 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 13 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 15 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 50 1 0 0 0 0
17 20 2 0 0 0 0
17 51 1 0 0 0 0
18 21 1 0 0 0 0
18 23 2 0 0 0 0
18 26 1 0 0 0 0
19 22 2 0 0 0 0
19 52 1 0 0 0 0
20 22 1 0 0 0 0
20 53 1 0 0 0 0
21 24 1 0 0 0 0
21 25 2 0 0 0 0
23 28 1 0 0 0 0
24 30 1 0 0 0 0
26 27 2 0 0 0 0
26 54 1 0 0 0 0
27 29 1 0 0 0 0
28 29 2 0 0 0 0
28 56 1 0 0 0 0
29 57 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 34 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 35 1 0 0 0 0
32 61 1 0 0 0 0
33 36 2 0 0 0 0
33 62 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
35 37 2 0 0 0 0
35 67 1 0 0 0 0
36 37 1 0 0 0 0
36 68 1 0 0 0 0
37 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-hydroxy-3-[C-phenyl-N-[4-(piperidin-1-ylmethyl)phenyl]carbonimidoyl]-1H-indol-5-yl]ethanesulfonamide
4.2 InChl
InChI=1S/C29H32N4O3S/c1-2-37(35,36)32-24-15-16-26-25(19-24)27(29(34)31-26)28(22-9-5-3-6-10-22)30-23-13-11-21(12-14-23)20-33-17-7-4-8-18-33/h3,5-6,9-16,19,31-32,34H,2,4,7-8,17-18,20H2,1H3
4.3 InChlKey
HYHIYZMIFPJROG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCS(=O)(=O)NC1=CC2=C(C=C1)NC(=C2C(=NC3=CC=C(C=C3)CN4CCCCC4)C5=CC=CC=C5)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
