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
7.0082 0.4742 0.4434 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4976 1.6752 -0.8204 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0104 -2.1092 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0027 -1.0526 -0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4614 -1.8673 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4435 -1.2595 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4184 -2.9811 0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3948 -0.1377 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8538 -2.7776 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8224 -0.3650 0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4900 -1.5376 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6459 0.6784 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8879 1.9692 -0.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9852 -0.5462 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5205 3.2136 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7852 0.7195 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7034 4.4628 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0227 1.4410 0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0235 -2.1763 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3141 -3.0862 -0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9964 -1.0115 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6567 -0.0708 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7897 -0.9063 0.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4960 -1.7720 -1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4474 -1.3349 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8131 -2.2178 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4131 -3.0566 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0519 -3.9413 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0240 0.8226 0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3966 -0.0605 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4584 -3.6399 0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8599 -2.7620 -1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1979 -1.3192 -0.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8201 -0.4041 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5600 -1.4706 1.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7499 0.5889 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6629 0.7403 -0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8521 1.8772 0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8393 2.0975 -1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9257 -0.6160 -1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5379 3.3460 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5989 3.0814 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6278 4.6400 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1751 5.3387 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6907 4.3725 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9431 1.1288 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7303 2.4233 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2066 1.4850 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 16 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 16 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 2 3 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
17 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-10-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/h6-7H,3-5,8-15H2,1-2H3
4.3 InChlKey
JEDIPLFNJDRCFD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCC=CCCCCCCCCC(=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
