3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-3.4489 -0.9182 -0.8289 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6469 2.3289 0.8812 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2519 -2.9846 -0.7944 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6214 -1.6306 1.4200 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6185 -2.7219 -0.3028 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7223 0.2443 -0.1932 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3120 1.5536 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0632 -0.1653 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0958 0.4131 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4465 0.5383 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0964 1.4241 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8788 2.8191 -0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0133 1.8039 -0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2295 2.9444 -0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5026 -1.3881 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9441 0.6540 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8231 -1.7915 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2644 0.2504 0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7039 -0.9724 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6843 -0.6342 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6697 -1.7674 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6918 -0.5847 -0.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2848 3.7206 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1848 -0.4089 -0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0601 1.9281 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6698 3.9299 -0.7017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8165 -2.0277 -1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6791 1.6127 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9514 0.8874 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7336 -1.2812 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2337 0.2911 0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1940 -0.5881 1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5132 -3.4196 -1.2538 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2542 -2.3801 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 11 2 0 0 0 0
3 17 1 0 0 0 0
3 33 1 0 0 0 0
4 21 1 0 0 0 0
4 34 1 0 0 0 0
5 21 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 24 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 15 2 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
10 13 2 0 0 0 0
12 14 2 0 0 0 0
12 23 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[(3-hydroxyphenyl)carbamoyl]phenyl]sulfanylacetic acid
4.2 InChl
InChI=1S/C15H13NO4S/c17-12-5-2-4-11(8-12)16-15(20)10-3-1-6-13(7-10)21-9-14(18)19/h1-8,17H,9H2,(H,16,20)(H,18,19)
4.3 InChlKey
UAUIOMFWOIQAJC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)SCC(=O)O)C(=O)NC2=CC(=CC=C2)O
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
