3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-0.0923 -3.7384 -0.7328 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.1173 1.4107 0.6062 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.4870 1.8835 0.6696 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2932 1.3985 1.7995 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2667 -0.2637 0.1779 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2809 2.1878 -0.6830 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2156 -2.1431 -0.2859 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8098 0.0931 0.3359 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2353 -1.0666 -0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1640 -0.7139 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4301 -0.8878 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8495 -2.2613 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8164 -0.2448 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8594 -0.8436 1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9077 2.1408 -2.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3292 3.5110 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8648 -0.0340 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1676 0.0954 -1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2107 -0.5034 1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3098 0.3292 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7365 -0.3493 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2895 -0.1441 -2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3643 -1.2098 2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2513 1.1297 -2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1726 2.4170 -2.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7533 2.8327 -2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9208 3.4655 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4466 4.2751 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0072 3.7932 -1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6667 0.4576 -1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7435 -0.6104 2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5776 0.7011 1.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9278 -0.5454 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5513 1.1237 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 21 3 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 21 1 0 0 0 0
13 18 1 0 0 0 0
13 22 1 0 0 0 0
14 19 2 0 0 0 0
14 23 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-chloro-2-cyano-N,N-dimethyl-5-(4-methylphenyl)imidazole-1-sulfonamide
4.2 InChl
InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3
4.3 InChlKey
YXKMMRDKEKCERS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)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
