3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-1.0917 -4.0064 -0.5070 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6746 3.7919 -0.1590 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3730 -0.9977 -0.0288 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3040 4.1540 1.0966 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1997 4.8232 -1.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6550 -0.4283 -1.3334 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3256 -1.9043 0.5827 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6935 2.7371 -1.0175 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9825 0.2742 1.0656 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1882 1.5002 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5539 1.1121 -0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7059 2.7491 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1353 -0.1184 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8675 1.1163 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7082 2.0154 1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7587 2.6855 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7975 1.1925 1.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8481 1.8628 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8272 -1.8489 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8599 -1.3686 -0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9545 -0.0193 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9315 -1.4665 -1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5464 -2.8792 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4036 -2.5194 -0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4982 -1.1703 1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2228 -2.4204 0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7132 -2.1374 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3281 -3.5501 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4114 -3.1791 -0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2810 1.6478 0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4637 0.6973 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2543 1.9494 -0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4671 0.9784 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6043 2.6980 -2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1162 2.0580 2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7621 3.2573 -1.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8005 0.6131 2.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6796 1.8472 -1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1158 0.0642 2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2231 -1.4590 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1750 0.9486 1.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1456 -0.6638 -1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2443 -3.1762 1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1983 -3.4926 -0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1360 -1.0933 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6476 -3.3163 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 -1.8372 -2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1056 -4.3587 1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 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 12 1 0 0 0 0
3 6 2 0 0 0 0
3 7 2 0 0 0 0
3 9 1 0 0 0 0
3 19 1 0 0 0 0
8 10 1 0 0 0 0
8 34 1 0 0 0 0
9 14 1 0 0 0 0
9 39 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 40 1 0 0 0 0
21 25 2 0 0 0 0
21 41 1 0 0 0 0
22 27 1 0 0 0 0
22 42 1 0 0 0 0
23 28 2 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(4-chlorophenyl)sulfonylamino]-N-(2-phenylethyl)benzenesulfonamide
4.2 InChl
InChI=1S/C20H19ClN2O4S2/c21-17-6-10-20(11-7-17)29(26,27)23-18-8-12-19(13-9-18)28(24,25)22-15-14-16-4-2-1-3-5-16/h1-13,22-23H,14-15H2
4.3 InChlKey
PQQLODYVGLJYKM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CCNS(=O)(=O)C2=CC=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl
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
