3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 38 0 0 0 0 0 0 0999 V2000
6.4041 0.6364 0.1049 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3646 -1.4153 -0.0771 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0202 0.5598 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2477 -0.2971 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2786 -0.3092 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5052 0.5748 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5453 0.5475 -0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8054 -0.2333 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8026 -0.3253 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0613 0.6351 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0987 0.4907 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3243 -0.1964 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3306 -0.3651 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3188 -0.2956 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6823 -0.0067 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0415 1.2086 0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0057 1.2133 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2469 -0.9376 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2607 -0.9583 -0.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3051 -0.9497 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2460 -0.9711 -0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4889 1.2346 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4941 1.2235 0.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5120 1.2025 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5914 1.1938 0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8029 -0.9311 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8359 -0.8505 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7547 -0.9640 -1.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8184 -0.9972 0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0814 1.3219 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0552 1.2169 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1240 1.1587 0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0996 1.1331 -1.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4230 -1.0696 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1884 -0.9374 0.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2797 0.3956 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4530 0.7650 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8145 -0.5443 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7829 -0.6876 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
13 14 2 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl dodec-11-enoate
4.2 InChl
InChI=1S/C13H24O2/c1-3-4-5-6-7-8-9-10-11-12-13(14)15-2/h3H,1,4-12H2,2H3
4.3 InChlKey
ZIPHBQHTAWKZCG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)CCCCCCCCCC=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 黑芝麻 |
Black Sesame |
Semen Sesami Nigrum |
7. 相关靶点
8. 相关疾病
