3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
3.7385 2.4765 -0.1412 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.1903 2.4076 0.5456 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8157 3.8256 -0.1758 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1737 0.7607 -1.0170 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5227 2.5301 1.0841 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3912 2.3424 -1.4341 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1749 -2.1247 0.3448 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5371 -1.7030 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3591 -3.4304 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2465 -0.5264 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8087 -0.9668 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6484 -3.9838 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6246 -0.2120 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3204 -0.3620 1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1974 -0.5120 -1.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2640 1.0217 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1053 -5.2971 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2205 0.6976 1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0974 0.5478 -1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6089 1.1525 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6229 1.3558 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3439 -2.3319 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4297 -1.4801 -1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2100 -2.5697 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5178 -3.2901 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4193 -4.1996 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3567 -0.7458 1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6219 0.3712 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4945 -4.1326 1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4577 -3.2530 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2849 -1.0786 -0.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5285 -0.0508 -1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0257 -0.7046 2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8124 -0.9682 -1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6149 1.8920 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3852 0.8507 1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3043 -5.1769 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0246 -5.6443 0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3421 -6.0720 -0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6010 1.1576 2.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3799 0.8891 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0764 2.6237 0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3133 4.6735 -0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
2 42 1 0 0 0 0
3 43 1 0 0 0 0
4 21 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 18 1 0 0 0 0
14 33 1 0 0 0 0
15 19 2 0 0 0 0
15 34 1 0 0 0 0
16 21 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(4-sulfophenyl)nonanoic acid
4.2 InChl
InChI=1S/C15H22O5S/c1-2-5-12(6-3-4-7-15(16)17)13-8-10-14(11-9-13)21(18,19)20/h8-12H,2-7H2,1H3,(H,16,17)(H,18,19,20)
4.3 InChlKey
OKAXESGQNYIPGL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC(CCCCC(=O)O)C1=CC=C(C=C1)S(=O)(=O)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
