3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 50 0 0 0 0 0 0 0999 V2000
2.2703 -2.0469 -0.5339 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4784 -3.2011 -1.4143 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3569 1.8261 -1.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0130 2.3893 -0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5266 2.5788 -0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1422 1.5913 -1.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5364 2.6083 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5407 2.0919 -1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0167 -1.5132 0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4925 -1.4887 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5423 1.2442 1.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7151 -0.2744 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8656 -2.7717 1.1535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7924 2.0540 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3168 0.9979 0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6530 -2.8064 0.9825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6305 1.3353 3.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0898 -2.7315 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8109 -1.8832 -1.8492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4717 1.8715 -2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4089 0.7661 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1273 2.3478 0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0787 3.4425 -1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4614 2.1224 -1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5307 3.6122 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0417 0.5333 -1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0354 1.6612 -2.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6843 3.1951 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4311 3.1609 1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6431 3.1356 -1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3035 1.5509 -1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2690 -1.6152 1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4199 -2.4011 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0618 -0.6209 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2580 -1.4015 -0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3877 0.6527 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6307 0.6937 1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5452 -0.2634 -0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7972 -0.3983 0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1043 -2.8630 2.2199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3075 -3.6409 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5272 2.9356 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4711 1.0589 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0874 -1.9641 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0589 -3.7311 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5503 1.8422 3.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6283 0.3339 3.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7791 1.8898 3.4399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0890 -2.8564 -2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0906 -1.3769 -2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7080 -1.2630 -1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 18 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 14 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 17 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 2 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (Z)-hexadec-7-enoate
4.2 InChl
InChI=1S/C17H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h10-11H,3-9,12-16H2,1-2H3/b11-10-
4.3 InChlKey
FXCDESKKWMGGON-KHPPLWFESA-N
4.4 Canonical SMILES
CCCCCCCCC=CCCCCCC(=O)OC
4.5 lsomeric SMILES
CCCCCCCC/C=C\CCCCCC(=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
