3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 0 0 0 0 0 0999 V2000
3.0135 -2.4280 1.0647 S 0 0 0 0 0 0 0 0 0 0 0 0
0.1772 3.0556 0.8587 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7845 -3.2536 2.2357 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0762 -2.7701 0.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8493 4.1634 -1.0441 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1666 -0.7845 1.5584 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8007 1.6220 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3193 0.2771 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5772 2.1360 0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5860 -0.2018 -0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1170 3.4890 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0994 -1.5100 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8754 3.9906 1.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3793 -1.9718 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9678 3.2594 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0242 2.2197 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0903 0.2410 0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4953 -2.3946 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0974 1.2173 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9440 2.2457 -1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0101 0.2669 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5085 -2.1344 -1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2857 -2.6297 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9369 1.2695 -1.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8976 -2.3442 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3121 -2.1094 -1.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9109 -2.6044 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1766 -2.3165 -2.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5524 1.5231 -0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6049 2.3651 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5321 -0.4786 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5239 0.3664 1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7721 1.3965 0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8201 2.2285 1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3757 -0.3417 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3627 0.5684 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9211 4.2255 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9065 3.3923 -0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3356 -2.2900 0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2901 -1.3774 1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0637 4.0623 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5972 4.9945 0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1736 -1.2268 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2165 -2.1433 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7275 -2.9089 0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7391 -0.5462 2.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3945 1.1678 1.4768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9049 3.0187 -2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8104 -0.4630 -0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4376 -1.9558 -1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2513 -2.8261 1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6570 1.2934 -2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3344 -1.9052 -2.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8471 -2.7846 0.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0402 -2.7307 -3.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9502 -2.9157 -1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5390 -1.2873 -2.1329 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 6 1 0 0 0 0
1 18 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
5 15 2 0 0 0 0
6 17 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 19 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 47 1 0 0 0 0
20 24 2 0 0 0 0
20 48 1 0 0 0 0
21 24 1 0 0 0 0
21 49 1 0 0 0 0
22 26 1 0 0 0 0
22 50 1 0 0 0 0
23 27 2 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
octyl 3-[(4-methylphenyl)sulfonylamino]benzoate
4.2 InChl
InChI=1S/C22H29NO4S/c1-3-4-5-6-7-8-16-27-22(24)19-10-9-11-20(17-19)23-28(25,26)21-14-12-18(2)13-15-21/h9-15,17,23H,3-8,16H2,1-2H3
4.3 InChlKey
XRCUIQVCDMPDSH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCOC(=O)C1=CC(=CC=C1)NS(=O)(=O)C2=CC=C(C=C2)C
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
