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
-6.0336 0.5581 0.2065 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3540 -1.0228 0.1849 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0169 3.0278 -0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1031 1.8012 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5022 2.6765 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3805 2.1551 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0496 1.8750 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3489 0.9672 -0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5316 1.5168 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3665 -2.4939 0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0022 -1.8784 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5128 -1.4913 0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9143 -2.9277 -0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8281 1.3421 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8096 0.6277 -0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8007 -0.7121 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4275 -2.3193 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4889 -3.3605 -0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7347 0.1398 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0133 -0.4814 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8706 3.6232 0.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7272 3.6646 -1.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2450 1.2108 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3712 1.1546 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0740 3.6071 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6395 2.1181 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6713 2.7934 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5120 2.7614 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9269 2.4671 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4792 0.9549 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0841 0.3525 0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1938 0.3332 -0.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1099 2.4402 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9127 1.0922 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6359 -3.2116 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2739 -3.0745 1.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0880 -1.2481 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6893 -1.2280 1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4215 -2.0468 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2798 -0.8633 1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2513 -3.6149 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7766 -3.5277 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1172 1.8910 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9889 1.9854 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0237 1.1061 -1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0217 -1.2772 -1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2838 -1.6817 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7922 -1.6744 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1682 -4.0066 -1.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4236 -2.8732 -1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6911 -3.9899 0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0017 -0.0154 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8687 -1.0592 1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9583 -1.1309 -0.5821 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 (Z)-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-HJWRWDBZSA-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
