3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
3.4223 3.0589 0.4225 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8098 -2.5838 -0.3636 S 0 0 0 0 0 0 0 0 0 0 0 0
5.2678 0.4263 0.0806 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7775 -3.4302 -1.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5219 -2.4079 -0.9215 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7717 -0.8780 0.4803 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6633 1.6163 0.8171 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3319 2.2923 0.2820 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6780 0.0586 -0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6661 -3.1000 1.2578 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6011 0.6651 -1.5769 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5259 -1.0006 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7361 0.1393 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5172 0.3530 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9165 -0.8938 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3368 1.3861 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7273 1.4929 0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0115 0.6955 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6135 1.0942 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3234 1.2144 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7222 -0.9712 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3813 -0.5886 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9826 1.5971 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6932 -0.0698 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3619 2.1780 -0.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1179 -2.3442 0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5298 -1.7827 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7865 2.3073 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0430 -0.8706 -0.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6602 -1.3024 0.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7024 2.5979 -0.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7387 -0.3677 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2930 -3.8482 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2775 -3.1468 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0854 3.2079 -0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3280 1.9814 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4848 2.1009 -1.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0487 -2.6595 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3511 -3.0767 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2614 -2.3730 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9452 1.5888 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0195 -0.1159 -2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 10 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 11 1 0 0 0 0
3 14 1 0 0 0 0
8 19 2 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
9 29 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 16 2 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
21 26 1 0 0 0 0
22 30 1 0 0 0 0
23 31 1 0 0 0 0
24 32 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(5-chloro-2,4-disulfamoylphenyl)-3,5-dimethylbenzamide
4.2 InChl
InChI=1S/C15H16ClN3O5S2/c1-8-3-9(2)5-10(4-8)15(20)19-12-6-11(16)13(25(17,21)22)7-14(12)26(18,23)24/h3-7H,1-2H3,(H,19,20)(H2,17,21,22)(H2,18,23,24)
4.3 InChlKey
UPGBBLHZTSGOHJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1)C(=O)NC2=CC(=C(C=C2S(=O)(=O)N)S(=O)(=O)N)Cl)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
