3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
4.2674 -0.3339 -0.0942 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9306 -1.6366 -1.4554 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5089 -2.7017 0.3291 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1320 -1.0617 1.8491 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9681 2.2124 0.0531 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5018 -0.4437 -0.4812 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1840 0.3409 -0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6708 0.5298 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0238 -0.5526 -0.8847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3683 -0.0822 -0.4420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3661 -1.4028 0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6159 1.2716 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3111 -1.0193 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8498 0.7864 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8734 1.7117 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5686 -0.5792 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1954 1.2560 0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3473 1.0476 0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7902 0.6572 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6785 -1.0236 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0113 0.9164 0.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2626 1.0425 -1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5072 1.1102 0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7330 1.2305 -1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8799 2.0110 -0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1040 -2.0847 -0.1097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0825 2.7780 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3214 -1.3098 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6314 0.5713 1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1345 2.2405 1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8692 1.3235 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4080 -3.3105 1.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1280 0.1067 -0.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9289 0.0524 1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4001 1.5607 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 18 1 0 0 0 0
2 9 2 0 0 0 0
3 11 1 0 0 0 0
3 32 1 0 0 0 0
4 11 2 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
12 15 1 0 0 0 0
12 25 1 0 0 0 0
13 16 2 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(acetylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoic acid
4.2 InChl
InChI=1S/C14H16O4S/c1-9-3-5-11(6-4-9)13(16)7-12(14(17)18)8-19-10(2)15/h3-6,12H,7-8H2,1-2H3,(H,17,18)
4.3 InChlKey
YRSSFEUQNAXQMX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(=O)CC(CSC(=O)C)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
