3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 0 0 0 0 0 0999 V2000
-1.6534 1.9850 -0.0948 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5748 2.0545 1.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5926 2.9726 -0.2258 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0008 -2.2449 -0.5809 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1805 0.0576 -0.7165 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4212 1.8523 0.3019 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5420 0.1804 1.5806 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1931 -0.6584 0.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7185 -0.7529 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9387 0.3874 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1236 -2.0146 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6160 -1.2012 1.6881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9981 -1.3588 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4358 0.2661 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0306 -0.9955 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2509 -2.1359 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6082 2.0439 -1.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4636 -1.1223 -0.5314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6917 0.6847 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5935 0.3456 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7087 -2.9182 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0805 -0.6832 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6893 -1.0493 1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4172 -2.2736 1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8461 -2.4437 -0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0711 -1.1776 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7111 -0.9918 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0287 1.1604 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6903 -3.1299 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4552 1.3647 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9797 3.0660 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9541 1.8067 -2.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6183 2.3398 -0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7780 2.2608 1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0428 -0.6800 1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9365 0.6635 2.3807 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 10 1 0 0 0 0
1 17 1 0 0 0 0
4 18 2 0 0 0 0
5 18 1 0 0 0 0
5 19 2 0 0 0 0
6 19 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 19 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 14 1 0 0 0 0
11 16 2 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 15 2 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(diaminomethylidene)-3-methylsulfonyl-4-propan-2-ylbenzamide
4.2 InChl
InChI=1S/C12H17N3O3S/c1-7(2)9-5-4-8(11(16)15-12(13)14)6-10(9)19(3,17)18/h4-7H,1-3H3,(H4,13,14,15,16)
4.3 InChlKey
IWXNYAIICFKCTM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=C(C=C(C=C1)C(=O)N=C(N)N)S(=O)(=O)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
