3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 0 0 0 0 0 0999 V2000
-2.8351 1.0494 2.8443 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.7227 2.4906 -1.1436 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.1883 2.0409 1.3584 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4261 2.2681 -1.4288 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6817 -3.9212 -0.1916 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7133 2.6377 0.2332 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7530 0.5473 -0.6171 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5851 -3.8109 -0.6407 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0508 -3.7702 1.6406 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6647 -4.6156 0.2678 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4114 2.0015 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0182 1.2043 -0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3216 0.3428 -0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0129 0.2492 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8670 1.0009 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5422 1.1428 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4155 -1.0337 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7304 -1.7853 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9445 -1.1438 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2631 0.9095 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7352 1.6316 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0842 3.4219 1.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2357 1.2723 -0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6585 1.2716 1.3510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6590 -3.2381 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3306 1.8942 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4083 -4.0577 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4180 1.3460 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6494 2.7698 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7169 0.3917 -1.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9618 1.8534 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7763 -0.3510 -0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9190 2.0869 -0.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3493 -1.5281 -0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8431 -1.7224 0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6346 1.2223 -1.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7351 0.8118 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7331 2.0872 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0313 3.9468 1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1894 2.7994 2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3325 4.1932 1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1359 1.0857 -1.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6863 -3.9595 2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1547 -3.3656 1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2283 -4.7686 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0638 -4.8853 -0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 26 1 0 0 0 0
3 24 1 0 0 0 0
3 26 1 0 0 0 0
4 16 2 0 0 0 0
5 25 2 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 32 1 0 0 0 0
8 25 1 0 0 0 0
8 27 2 0 0 0 0
9 27 1 0 0 0 0
9 43 1 0 0 0 0
9 44 1 0 0 0 0
10 27 1 0 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 2 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
15 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
18 25 1 0 0 0 0
19 35 1 0 0 0 0
20 23 1 0 0 0 0
20 24 2 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 26 2 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-N-(diaminomethylidene)-5-(2,5-dichlorothiophen-3-yl)-1-N-[2-(dimethylamino)ethyl]benzene-1,3-dicarboxamide
4.2 InChl
InChI=1S/C17H19Cl2N5O2S/c1-24(2)4-3-22-15(25)10-5-9(12-8-13(18)27-14(12)19)6-11(7-10)16(26)23-17(20)21/h5-8H,3-4H2,1-2H3,(H,22,25)(H4,20,21,23,26)
4.3 InChlKey
WRLFHDDGGGWFLH-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCNC(=O)C1=CC(=CC(=C1)C2=C(SC(=C2)Cl)Cl)C(=O)N=C(N)N
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
