3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-5.3833 1.0130 1.7121 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.8281 -1.2188 -0.5615 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2241 -0.1001 -1.7263 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2002 -2.4202 -1.0872 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8622 -1.3229 0.4555 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5357 0.7145 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2090 0.7448 0.2476 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4244 -0.2883 -1.8629 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3630 -0.3531 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6503 0.0153 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2536 1.7421 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5660 1.3397 -0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0733 -1.6037 0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7015 -0.9082 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6306 3.0245 -0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2483 0.5121 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1194 0.3603 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5665 -0.1638 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1318 -2.5033 0.9797 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4265 -2.1629 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2838 -0.3061 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4958 1.4728 0.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8139 0.7970 1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7785 1.6153 1.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3805 1.9321 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0128 1.0533 1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0674 -1.8744 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7153 -0.6560 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8889 2.8713 -1.7318 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1358 3.4962 -0.0859 H 1 0 0 0 0 0 0 0 0 0 0 0
3.3810 3.7265 -1.3198 H 1 0 0 0 0 0 0 0 0 0 0 0
3.9408 -3.4835 1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0843 -1.0503 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2334 -2.8793 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7239 2.1484 1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9559 2.3732 2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3542 0.1361 -1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2196 -0.6136 -2.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 8 1 0 0 0 0
2 18 1 0 0 0 0
3 17 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 17 1 0 0 0 0
7 26 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 25 1 0 0 0 0
13 19 1 0 0 0 0
13 27 1 0 0 0 0
14 20 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
18 21 1 0 0 0 0
18 23 2 0 0 0 0
19 20 2 0 0 0 0
19 32 1 0 0 0 0
20 34 1 0 0 0 0
21 33 1 0 0 0 0
22 24 2 0 0 0 0
22 35 1 0 0 0 0
23 24 1 0 0 0 0
24 36 1 0 0 0 0
M ISO 3 29 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
4-chloro-3-sulfamoyl-N-[2-(trideuteriomethyl)indol-1-yl]benzamide
4.2 InChl
InChI=1S/C16H14ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-9H,1H3,(H,19,21)(H2,18,22,23)/i1D3
4.3 InChlKey
LWCDXWWLUHMMJI-FIBGUPNXSA-N
4.4 Canonical SMILES
CC1=CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N
4.5 lsomeric SMILES
[2H]C([2H])([2H])C1=CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N
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
