3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
4.9495 0.3733 -0.0090 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0602 -1.4293 -1.4999 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4612 -2.2952 0.2785 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8910 -0.7691 1.8558 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2168 -0.0202 -0.4424 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8230 0.6220 -0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2700 1.0641 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2773 -0.3860 -0.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6699 -0.0827 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1736 -1.0355 0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0638 1.2337 -0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5088 -1.1302 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2401 0.4778 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3664 1.5178 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8115 -0.8462 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6329 0.7813 0.8001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8456 1.9246 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4657 -0.5397 -1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5784 1.1374 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8338 1.3614 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0353 1.5832 0.7832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2671 1.8009 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4095 2.0601 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1865 -2.1651 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6907 2.5532 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4832 -1.6651 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0035 0.0188 1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6816 1.7416 1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2997 0.8209 -0.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7144 2.5751 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9117 1.7111 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4957 2.4367 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4188 -2.9420 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 17 1 0 0 0 0
2 8 2 0 0 0 0
3 10 1 0 0 0 0
3 33 1 0 0 0 0
4 10 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
12 15 2 0 0 0 0
12 24 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-methylphenyl)-2-(methylsulfanylmethyl)-4-oxobutanoic acid
4.2 InChl
InChI=1S/C13H16O3S/c1-9-3-5-10(6-4-9)12(14)7-11(8-17-2)13(15)16/h3-6,11H,7-8H2,1-2H3,(H,15,16)
4.3 InChlKey
WRIZBWMOURRWRW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(=O)CC(CSC)C(=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
