3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
-8.2706 -2.0276 -1.6791 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4974 1.5045 0.9663 S 0 0 0 0 0 0 0 0 0 0 0 0
5.3435 2.5536 0.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0590 1.5225 2.3454 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4589 -0.6194 1.0864 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8562 0.7747 2.1925 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2145 -0.0140 0.6303 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8344 -2.6011 -0.4609 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6798 0.6658 -0.4034 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8555 0.1664 0.0393 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3828 -1.2044 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8345 -0.1461 -0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2390 -2.4667 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6628 -1.4287 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6245 -3.8284 -0.5508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0632 1.4017 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8801 0.8658 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1133 1.8546 -1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7471 0.7827 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9802 1.7718 -2.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7972 1.2357 -1.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4862 0.2244 0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9507 0.5958 -0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2401 0.0135 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6375 0.1277 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0542 -0.6531 -0.9658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0066 1.6496 -1.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8487 -0.4249 1.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2656 -1.2054 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6629 -1.0912 0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5425 -1.2996 0.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9933 -1.1160 1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0628 -0.1739 -1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4977 0.7028 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0208 -2.4377 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6002 -3.3326 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0776 -1.5265 -1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5083 -1.3535 -0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0319 -3.9499 -1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9959 -4.7050 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4578 -3.8387 0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8367 0.5149 1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0247 2.2715 -1.7952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0217 2.1179 -3.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0528 1.1629 -2.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7067 1.3768 -1.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7422 -0.7461 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5317 2.5699 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4917 1.2842 -2.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0403 1.8868 -1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1707 -0.3437 2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6042 -1.5166 1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2943 0.7521 3.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 7 1 0 0 0 0
2 16 1 0 0 0 0
5 22 2 0 0 0 0
6 25 1 0 0 0 0
6 53 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 46 1 0 0 0 0
10 23 2 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 21 2 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
23 24 1 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
26 29 2 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
30 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(E)-1-(5-chloro-2-hydroxyphenyl)ethylideneamino]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
4.2 InChl
InChI=1S/C20H23ClN4O4S/c1-14(18-13-16(21)6-7-19(18)26)22-23-20(27)15-4-3-5-17(12-15)30(28,29)25-10-8-24(2)9-11-25/h3-7,12-13,26H,8-11H2,1-2H3,(H,23,27)/b22-14+
4.3 InChlKey
MVSQDUZRRVBYLA-HYARGMPZSA-N
4.4 Canonical SMILES
CC(=NNC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCN(CC2)C)C3=C(C=CC(=C3)Cl)O
4.5 lsomeric SMILES
C/C(=N\NC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCN(CC2)C)/C3=C(C=CC(=C3)Cl)O
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
