3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 41 0 0 0 0 0 0 0999 V2000
5.8662 0.4619 0.0608 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7874 -1.5742 -0.0558 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5585 0.5230 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3071 -0.3569 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8333 -0.3224 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9667 0.4903 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0836 0.5562 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2514 -0.3424 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3575 -0.2940 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5238 0.5035 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6380 0.5454 -0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7706 -0.3524 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8860 -0.2877 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8698 -0.1719 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1319 -0.2061 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2359 0.8276 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5646 1.1988 0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5345 1.1489 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3096 -1.0446 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3172 -0.9698 0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8691 -0.9348 0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8159 -1.0111 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9602 1.1232 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9708 1.1659 0.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0406 1.1834 -1.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1145 1.2300 0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2384 -1.0137 0.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2672 -0.9874 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3833 -0.9387 0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3247 -0.9604 -1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5543 1.1636 -0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5319 1.1134 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6297 1.1604 -1.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6477 1.2400 0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9945 -1.0151 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7518 -0.7994 0.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8149 0.5436 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2276 -0.7898 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1993 -0.8770 0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1707 1.5172 -0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1429 1.4316 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2197 0.3503 0.1085 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 17 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
13 14 2 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl dodec-11-enoate
4.2 InChl
InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h3H,1,4-13H2,2H3
4.3 InChlKey
ZJBHYKJKLISMQA-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=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
7. 相关靶点
8. 相关疾病
