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
-4.4863 0.2384 -0.9962 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0014 -0.3309 1.1862 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0149 -3.2633 0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7136 -2.6979 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8554 -2.2818 -0.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2726 -2.1137 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2622 -1.0268 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5205 -1.5015 0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0344 -0.0100 -0.6826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4819 -0.9181 -0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3575 1.2471 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1856 2.3564 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0357 2.4755 0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5340 2.3027 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3449 2.4636 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7320 -0.3259 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4598 2.5134 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6941 0.8729 -0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7722 -4.1255 -0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6257 -3.6482 1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2094 -3.5067 1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9500 -1.9386 1.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7604 -2.7984 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3059 -1.9940 -1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2242 -1.3334 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5710 -2.9008 -0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8678 -1.3191 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3660 -0.5355 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2205 -0.7186 1.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0387 -2.2688 1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5065 0.1999 -1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9846 -0.4621 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7929 -1.7094 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9757 -0.1347 -1.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3103 1.2853 0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9874 1.4986 -1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1711 3.2338 -1.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0952 1.6438 1.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1520 3.3987 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8476 3.1709 0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4377 3.3206 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4521 1.5591 -0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4003 3.4313 1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4357 2.4937 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4050 1.6615 1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1990 1.2783 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4652 1.6961 0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3545 0.1440 -0.0851 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 0 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 (Z)-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/b7-6-
4.3 InChlKey
JEDIPLFNJDRCFD-SREVYHEPSA-N
4.4 Canonical SMILES
CCCCC=CCCCCCCCCC(=O)OC
4.5 lsomeric SMILES
CCCC/C=C\CCCCCCCCC(=O)OC
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
