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
-3.1173 0.8966 1.0073 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0938 -1.0843 2.1900 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9339 -2.5571 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1322 -2.4897 -1.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2579 -1.8846 -1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4718 -3.1026 -1.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6131 1.9761 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7611 3.2316 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0149 2.2587 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3732 -1.9420 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1036 -2.5099 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6610 2.9255 -0.7609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9236 1.0388 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7683 2.2715 -2.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1610 -1.2467 1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3932 0.0426 1.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3533 -1.0051 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2001 2.0445 -2.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8906 -0.4409 1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6399 1.5770 2.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5665 -2.0675 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1231 -3.6063 -0.3682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2308 -3.0242 -2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2799 -1.4494 -2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6324 -2.3634 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0634 -0.8387 -1.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1781 -2.9985 -2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3351 -4.1800 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0858 1.2864 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7253 1.4658 -1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6963 3.7709 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2516 3.9043 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9159 2.7799 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5223 2.9593 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3003 -1.5755 -0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5803 -2.9977 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0590 -3.0195 0.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4802 -2.7388 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1524 2.2854 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2233 3.8676 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8982 1.3863 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1070 0.5943 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2528 2.8961 -2.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2582 1.3021 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7616 -1.8699 2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1909 0.3990 2.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4215 -0.4738 -0.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0788 -0.8043 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7314 2.9966 -2.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7481 1.4213 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2139 1.5458 -3.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7713 2.6303 1.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9361 1.5081 2.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6125 1.1597 2.4302 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 10 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 11 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 8 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 12 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 15 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 17 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 18 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 19 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 (Z)-heptadec-9-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/h9-10H,3-8,11-17H2,1-2H3/b10-9-
4.3 InChlKey
GTSDEAFDHYYGKM-KTKRTIGZSA-N
4.4 Canonical SMILES
CCCCCCCC=CCCCCCCCC(=O)OC
4.5 lsomeric SMILES
CCCCCCC/C=C\CCCCCCCC(=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
