3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-3.8739 2.2745 1.5030 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.2874 -1.1723 -0.7731 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7148 -1.3476 -2.1438 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2792 -2.2816 0.1552 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2241 -0.8495 1.7944 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4344 -2.9616 0.6125 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1208 1.1771 -0.8512 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1656 0.1261 -0.0774 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.8348 -1.9474 -0.1465 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1039 -0.7823 1.2773 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2566 1.5361 -0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6443 0.1249 -0.3023 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7280 0.5447 1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0811 1.9985 1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7290 2.4775 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7915 1.4841 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2552 -0.9323 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3311 -0.4689 -0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3524 -1.0932 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5545 0.6961 -1.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6316 -0.5374 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8338 1.2520 -1.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8723 0.6352 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1160 0.5250 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8684 -0.4429 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3300 0.8573 1.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8498 -1.0670 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3355 0.1750 1.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8098 -0.1527 -1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6390 0.4823 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1047 -0.1155 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7206 2.2921 2.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5966 2.6593 0.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6379 2.5644 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0130 2.1064 -2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1459 3.4872 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2549 0.8959 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2343 2.4872 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0888 1.0298 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9467 -1.9951 -1.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1904 -2.0073 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2454 1.1853 -2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3869 -1.0732 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0153 2.1654 -2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2124 -3.1541 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7085 -0.7103 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7447 1.6177 1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4776 -1.8376 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5559 0.3882 2.8844 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 8 1 0 0 0 0
2 18 1 0 0 0 0
5 17 2 0 0 0 0
6 9 1 0 0 0 0
6 45 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 17 1 0 0 0 0
9 40 1 0 0 0 0
10 27 2 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 23 1 0 0 0 0
22 44 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 46 1 0 0 0 0
26 28 2 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-N-hydroxy-2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxamide
4.2 InChl
InChI=1S/C18H21N3O5S2/c1-18(2)16(17(22)20-23)21(11-12-27-18)28(24,25)15-5-3-13(4-6-15)26-14-7-9-19-10-8-14/h3-10,16,23H,11-12H2,1-2H3,(H,20,22)/t16-/m0/s1
4.3 InChlKey
YKPYIPVDTNNYCN-INIZCTEOSA-N
4.4 Canonical SMILES
CC1(C(N(CCS1)S(=O)(=O)C2=CC=C(C=C2)OC3=CC=NC=C3)C(=O)NO)C
4.5 lsomeric SMILES
CC1([C@@H](N(CCS1)S(=O)(=O)C2=CC=C(C=C2)OC3=CC=NC=C3)C(=O)NO)C
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
