3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 47 0 0 0 0 0 0 0999 V2000
8.2614 0.7062 0.1271 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2720 -1.3749 0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4282 -0.3859 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7139 0.4390 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8116 0.5103 -0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9523 -0.4588 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0962 -0.3195 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2370 0.3642 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3710 0.5297 -0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4744 -0.5360 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6893 -0.2483 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7573 0.2886 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9236 0.6498 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0263 -0.5697 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2036 -0.1537 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2775 0.2314 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3132 0.2369 -0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5515 0.0906 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4236 -0.9760 -1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3974 -1.0948 0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7557 1.1357 -0.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7077 1.0424 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7986 1.1156 0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7946 1.2048 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9709 -1.0492 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8989 -1.1674 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0968 -0.9478 -1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1145 -0.9994 0.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3020 1.0603 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2079 0.9681 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3715 1.1760 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3349 1.1990 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4021 -1.2456 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5179 -1.1242 -0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7543 -0.8918 -0.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6784 -0.9200 0.7768 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8137 1.0177 -0.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7096 0.8659 1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9611 1.2965 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8715 1.2741 0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0800 -1.1316 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9604 -1.3115 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3431 0.8272 1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1941 0.8322 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3022 -0.3463 -1.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3025 0.8821 0.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7417 -0.4966 -0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6217 -0.5386 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 18 1 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
16 17 2 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl pentadec-14-enoate
4.2 InChl
InChI=1S/C16H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h3H,1,4-15H2,2H3
4.3 InChlKey
QYLPVAFXMHOCOO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)CCCCCCCCCCCCC=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
