3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 35 0 0 0 0 0 0 0999 V2000
2.9884 -2.0084 0.5119 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7060 -0.5124 -1.0959 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7285 1.2025 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6879 0.2577 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8143 2.0451 -0.7778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6081 -0.5216 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1071 3.0295 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6042 -1.3779 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1310 2.3906 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5007 -2.1800 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0172 1.3903 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1498 0.1217 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0444 -0.8006 -0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7998 -3.0365 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1131 0.6028 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3160 1.8812 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1054 -0.4465 -1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2980 0.8460 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4469 2.6255 -1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2200 1.3786 -1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1545 0.1788 0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0032 -1.1589 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5055 3.7363 0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6401 3.6239 -0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0645 -2.0669 -1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2260 -0.7381 -1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7659 3.1834 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6123 1.9358 1.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0784 -1.5192 1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2051 -2.7841 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9108 -2.8554 1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5749 1.7523 -0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6067 -0.2539 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6651 -3.9474 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8552 -2.7494 -0.0327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4848 -3.2339 -1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 2 3 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl undec-2-enoate
4.2 InChl
InChI=1S/C12H22O2/c1-3-4-5-6-7-8-9-10-11-12(13)14-2/h10-11H,3-9H2,1-2H3
4.3 InChlKey
FDNCPIRKQFHDBX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCC=CC(=O)OC
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
