3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
7.1097 0.3394 -2.5307 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.1989 -0.1522 1.4831 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.1376 -2.8163 -2.1425 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3242 -0.6437 2.5261 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5101 0.3742 1.7969 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8582 3.1145 -0.3307 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3726 -1.2778 2.4082 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3562 -1.3530 0.2728 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8567 0.8297 0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2071 0.7678 0.0311 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1006 -2.0774 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0975 -0.9361 -0.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4532 -3.2620 -0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3663 -2.1688 -1.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3200 1.0839 0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9251 1.0835 0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0201 2.0620 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2304 2.0611 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3254 3.0393 -0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9305 3.0391 -0.8456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2238 2.0602 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7688 -0.3911 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2555 -0.4595 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9932 -0.8994 1.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9098 -0.0762 -1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0146 -1.6798 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3851 -0.9558 1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3018 -0.1330 -1.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0394 -0.5728 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5993 -2.4428 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4274 -1.4084 -0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4906 -0.2391 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0481 -0.4651 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0783 -3.9907 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5408 -3.7748 -1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8589 -1.8794 -2.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0212 -2.8802 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3978 0.3310 1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1062 2.0815 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8707 3.7997 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4082 3.8066 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3437 -0.0370 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3343 0.2636 -1.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4496 -1.5921 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3306 -1.8834 -0.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6971 -2.5302 0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9724 -1.2963 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1245 -0.6222 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0446 -1.5525 3.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
6 21 2 0 0 0 0
7 24 1 0 0 0 0
7 49 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
9 42 1 0 0 0 0
10 22 2 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
29 48 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-morpholin-4-ylsulfonylbenzamide
4.2 InChl
InChI=1S/C19H20ClN3O5S/c1-13(17-12-15(20)5-6-18(17)24)21-22-19(25)14-3-2-4-16(11-14)29(26,27)23-7-9-28-10-8-23/h2-6,11-12,24H,7-10H2,1H3,(H,22,25)/b21-13+
4.3 InChlKey
NKUDGJUBIVEDTF-FYJGNVAPSA-N
4.4 Canonical SMILES
CC(=NNC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCOCC2)C3=C(C=CC(=C3)Cl)O
4.5 lsomeric SMILES
C/C(=N\NC(=O)C1=CC(=CC=C1)S(=O)(=O)N2CCOCC2)/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
