3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
7.0606 -2.7844 1.0619 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.0438 0.9016 -1.3021 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.1855 1.0135 1.3817 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1776 -2.0042 -0.1795 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8965 -3.5403 -1.5966 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7080 1.8648 -0.2115 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3078 -2.3329 -1.0158 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8641 -0.3442 0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9678 0.2652 -0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4005 -0.6027 1.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6857 0.5965 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6778 1.4221 0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1456 0.6079 2.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3448 -1.6467 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3076 1.1927 -0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6504 0.3661 -1.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0696 2.2429 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0027 0.5924 -1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4219 2.4691 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3885 1.6438 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4986 0.7682 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0298 -0.1752 0.9848 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7369 0.6449 -0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8263 -1.2795 1.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5334 -0.4596 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0781 -1.4220 0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7780 -0.4535 -0.7434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6509 0.5596 -1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5941 -0.8959 2.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0990 -1.4496 1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8881 0.1785 0.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9374 1.5668 0.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5319 1.7457 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0270 2.2943 0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4766 1.4528 2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6129 0.3417 3.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3102 -2.2130 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3670 -0.4551 -2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6678 2.8993 0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6762 -4.0946 -1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7343 -0.0520 -1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7168 3.2900 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0695 -0.0752 1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0922 1.3932 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4609 -2.0189 1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5066 -0.5573 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 14 2 0 0 0 0
5 7 1 0 0 0 0
5 40 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 14 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 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
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[4-(4-chlorophenoxy)phenyl]sulfanylmethyl]-N-hydroxyoxane-4-carboxamide
4.2 InChl
InChI=1S/C19H20ClNO4S/c20-14-1-3-15(4-2-14)25-16-5-7-17(8-6-16)26-13-19(18(22)21-23)9-11-24-12-10-19/h1-8,23H,9-13H2,(H,21,22)
4.3 InChlKey
PMNRYCFAWDUYAJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCC1(CSC2=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
