3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 53 0 0 0 0 0 0 0999 V2000
-3.3439 1.6483 0.0138 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9590 0.1062 0.5918 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3806 -2.6071 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3686 -1.9677 0.9756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0806 -2.2436 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8288 -2.3282 0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0728 -2.9427 -0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3510 -1.9361 -0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5305 -2.5649 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8287 2.0936 1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3012 2.0658 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5878 1.1619 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8121 2.5542 -0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2472 -0.4481 -1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8195 -1.1072 -0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2636 -0.2879 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2864 2.6052 -0.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2027 3.1609 -1.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9627 0.4325 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9386 2.6048 0.8970 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6122 -2.2966 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4951 -3.6973 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1272 -2.2977 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2444 -0.8786 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3209 -2.5050 1.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1851 -1.1561 0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4581 -1.8760 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9505 -3.4131 0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9643 -4.0290 -0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8261 -2.6997 -1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4045 -2.2391 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8302 -2.5131 -1.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7896 -2.8677 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1797 -3.1425 -1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0862 1.8367 2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1832 3.1198 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8773 2.7118 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9195 1.0572 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6627 1.2930 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4142 1.4581 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2195 3.5547 -0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1939 1.8981 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6863 -0.2571 -2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1916 -0.1583 -1.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6671 -0.7194 -1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4278 -0.6822 1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1180 3.2241 0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1213 1.5964 -0.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1541 4.1846 -1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2969 3.1734 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1518 2.5468 -2.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3488 3.5241 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9228 2.2316 1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9623 2.8267 0.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 19 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 15 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 19 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 16 2 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (E)-heptadec-10-enoate
4.2 InChl
InChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h8-9H,3-7,10-17H2,1-2H3/b9-8+
4.3 InChlKey
JNSUZRHLHDQGPN-CMDGGOBGSA-N
4.4 Canonical SMILES
CCCCCCC=CCCCCCCCCC(=O)OC
4.5 lsomeric SMILES
CCCCCC/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
