3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 0 0 0 0 0 0999 V2000
1.1748 0.1348 -1.4334 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4633 -1.1317 -2.0808 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2883 1.3665 -2.1926 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0133 1.0624 0.7619 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0391 -1.2043 0.9289 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1036 0.2643 0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8466 1.4271 0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3590 -0.9781 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1099 1.7908 1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6310 -1.6597 0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4846 0.0462 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2440 2.1763 0.7399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9037 -2.9477 1.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0308 -1.1913 -0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1990 1.2164 -0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3379 -1.2612 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5060 1.1466 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0755 -0.0922 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4382 -0.1651 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5397 2.2941 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0334 1.1942 1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4275 -0.7929 1.8626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5107 -1.6616 0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8849 2.6454 2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4451 0.9847 2.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5621 -1.8852 -0.7808 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4870 -0.9874 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5563 1.3448 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9516 3.0105 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1162 2.4941 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0255 -2.7526 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0830 -3.6605 0.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8222 -3.4171 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4743 -2.1128 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7726 2.1899 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7634 -2.2360 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0441 2.0811 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9316 1.0022 1.1017 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 6 1 0 0 0 0
1 11 1 0 0 0 0
4 19 1 0 0 0 0
4 38 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 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 18 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(dipropylsulfamoyl)benzoic acid
4.2 InChl
InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
4.3 InChlKey
DBABZHXKTCFAPX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)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
