3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-7.4642 -3.1050 -0.3937 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.6742 1.1275 -0.2825 S 0 0 0 0 0 0 0 0 0 0 0 0
6.0558 -1.0817 1.8679 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3428 -1.6177 -1.7822 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8875 0.9809 -1.7149 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3193 2.2155 0.4381 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1032 0.1226 -2.8755 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1445 1.6511 0.5217 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7936 0.1616 -1.5092 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5900 -0.6663 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4050 0.4843 1.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9385 -1.9924 1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0886 -0.3796 0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8845 0.1302 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4468 -2.1930 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8883 -0.7716 -1.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0727 1.2847 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9336 0.7443 -0.9794 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5407 1.9443 1.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3098 0.8677 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9170 2.0677 1.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8016 1.5294 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9282 0.5298 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5184 -0.6872 0.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0998 0.6551 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3070 -1.8169 0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8885 -0.4747 -0.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4920 -1.7108 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0310 0.6410 2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3488 1.4584 0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4954 -2.8492 0.5743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5168 -1.9781 2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7905 -0.2890 1.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4897 -1.1738 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3849 0.9175 1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4395 0.0465 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9137 -2.3421 0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6541 -3.0854 1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1255 1.0016 -1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5700 0.2229 -1.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1323 2.3629 1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9748 0.4576 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2944 2.5826 2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1381 1.0729 -3.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6125 -0.7916 1.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4091 1.6166 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9882 -2.7727 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8092 -0.3769 -1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 16 2 0 0 0 0
7 9 1 0 0 0 0
7 44 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 16 1 0 0 0 0
9 39 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
19 21 2 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 22 1 0 0 0 0
21 43 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 45 1 0 0 0 0
25 27 2 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 28 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[4-(4-chlorophenoxy)phenyl]sulfonylmethyl]-N-hydroxyoxane-4-carboxamide
4.2 InChl
InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)
4.3 InChlKey
ROSNVSQTEGHUKU-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCC1(CS(=O)(=O)C2=CC=C(C=C2)OC3=CC=C(C=C3)Cl)C(=O)NO
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
