3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 32 0 1 0 0 0 0 0999 V2000
-0.3332 -0.6160 0.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1932 -1.1011 1.3002 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0732 0.9761 0.0398 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3657 0.8156 -0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2951 1.8951 1.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5676 -0.3624 0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1841 -0.0869 -1.9874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2531 -1.8652 0.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6201 -2.0099 -0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5661 -0.9283 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1360 -0.0491 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0869 1.0247 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3498 2.3074 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3050 1.4278 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1614 0.3991 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7077 1.8009 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0671 1.5021 1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3744 2.0014 1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6052 2.8929 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3857 0.2860 -2.6367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1090 -0.1188 -2.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9409 -1.1128 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3971 -2.6830 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3484 -1.9072 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0506 -2.9835 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4990 -1.9840 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8026 -0.8843 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8979 -0.0860 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6665 0.6890 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8081 1.2142 -1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7821 2.6855 -0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0627 3.0818 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6515 2.1511 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 6 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 14 1 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
7 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
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 2 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(E)-hex-3-enyl] (2R)-2-methylbutanoate
4.2 InChl
InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6+/t10-/m1/s1
4.3 InChlKey
JKKGTSUICJWEKB-VQCYPWCPSA-N
4.4 Canonical SMILES
CC/C=C/CCOC(=O)[C@H](C)CC
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
