3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 40 0 0 0 0 0 0 0999 V2000
2.5427 -1.4246 0.1885 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.5891 1.5088 0.2847 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0839 -2.8573 -0.0519 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0116 0.6637 -1.8124 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5373 -0.6777 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4493 -1.2589 1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5323 0.0673 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7452 -0.2437 1.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0235 -1.7352 -0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1801 -1.7063 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0243 0.5554 -0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9018 -0.6653 0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1301 0.6998 -1.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0104 -0.3324 -0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2640 1.0386 1.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0871 2.7118 -0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6498 3.6558 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8404 -2.1329 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1670 -0.5415 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4565 0.4775 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5138 0.2350 0.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2032 -1.1023 1.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3707 -2.6401 -0.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8548 -1.3533 -1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2301 -2.0246 -1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6876 -0.1832 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8160 0.0491 0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1485 1.1821 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8390 1.4951 -1.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1486 -0.0228 -2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3226 -0.7954 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6488 0.5457 -0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2279 -1.0354 -0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2832 1.5203 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9918 1.8598 1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3697 0.5599 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8754 3.1811 -0.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2333 2.4735 -0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2579 4.5876 0.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4891 3.8898 1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1249 3.1920 1.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 10 2 0 0 0 0
4 11 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 5-tert-butylsulfanyl-2,2-dimethyl-4-oxopentanoate
4.2 InChl
InChI=1S/C13H24O3S/c1-7-16-11(15)13(5,6)8-10(14)9-17-12(2,3)4/h7-9H2,1-6H3
4.3 InChlKey
JOLZUPPVNMMVAK-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(C)(C)CC(=O)CSC(C)(C)C
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
