3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 33 0 1 0 0 0 0 0999 V2000
1.9840 0.5043 0.4337 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5411 -2.5792 -1.0713 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8415 -1.1662 -1.1439 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4319 0.5707 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8320 0.1792 0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3784 1.7845 -0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1644 -0.9919 0.6206 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6970 3.0205 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6101 1.4277 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5340 -2.2542 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4202 -0.5984 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2015 -3.1238 1.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1601 1.0071 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6558 2.2198 0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9783 -0.2762 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6223 0.8101 -1.3650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6396 -0.1070 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3325 1.0396 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7068 2.0199 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5149 -1.2262 1.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3428 3.8979 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4896 2.9152 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7550 3.2305 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0824 0.5100 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3722 1.2944 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3542 2.2294 0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4492 -3.5132 1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7005 -3.9640 0.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9498 -2.5435 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9338 0.2313 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9203 1.2884 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5557 2.6315 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8850 2.9972 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8826 1.9583 1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 10 2 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-acetyl-5-methylhexanoate
4.2 InChl
InChI=1S/C11H20O3/c1-5-14-11(13)10(9(4)12)7-6-8(2)3/h8,10H,5-7H2,1-4H3
4.3 InChlKey
PISGMHLBJJGKRM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(CCC(C)C)C(=O)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
