3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-0.2991 -2.1848 0.3841 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.7039 -3.5281 0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2792 -1.9417 1.6917 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5404 0.0561 -0.1781 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7244 -1.5721 -0.8441 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8574 0.0758 0.1164 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1073 1.2731 -0.1458 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0779 -1.1978 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7307 -1.1560 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7982 1.2227 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1575 -2.0408 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7515 -1.5475 -0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7988 0.0190 0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2252 -1.2021 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8791 -0.7360 -0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9266 0.8304 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6989 1.3675 -1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1496 2.2552 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9667 0.4529 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0489 2.5448 -0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4016 3.4323 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3023 3.5772 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7146 -2.1407 -1.7022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1728 -3.1077 -0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6990 -2.4644 -1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9982 0.3299 1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2557 -1.4688 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6823 -1.0400 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9821 1.7550 1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4189 0.6274 -1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9941 2.1692 1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8968 2.6635 -1.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6736 4.2356 1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2789 4.4944 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1694 2.1366 0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8608 1.0018 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
5 23 1 0 0 0 0
6 14 2 0 0 0 0
7 19 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 11 2 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
13 16 2 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
15 19 2 0 0 0 0
15 28 1 0 0 0 0
16 19 1 0 0 0 0
16 29 1 0 0 0 0
17 20 1 0 0 0 0
17 30 1 0 0 0 0
18 21 2 0 0 0 0
18 31 1 0 0 0 0
20 22 2 0 0 0 0
20 32 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-N-(2-phenylpyrazol-3-yl)benzenesulfonamide
4.2 InChl
InChI=1S/C15H14N4O2S/c16-12-6-8-14(9-7-12)22(20,21)18-15-10-11-17-19(15)13-4-2-1-3-5-13/h1-11,18H,16H2
4.3 InChlKey
QWCJHSGMANYXCW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)N2C(=CC=N2)NS(=O)(=O)C3=CC=C(C=C3)N
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
