3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 58 0 0 0 0 0 0 0999 V2000
0.9193 2.6958 0.8247 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8128 1.7416 2.0168 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6399 2.1252 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1322 0.0298 -1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1788 2.5377 -0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4475 2.4158 -1.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0459 -2.1507 0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1140 1.4834 -2.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0770 -2.6583 0.5145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2689 -0.2807 -0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6167 -1.3311 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2265 -1.2535 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1307 -1.6048 1.4971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8087 -1.8307 1.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3653 -1.3568 -1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5975 -1.8323 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6058 -1.2396 -0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5531 -2.4882 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7163 -2.5004 -0.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7296 -1.0620 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3629 2.2705 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2202 1.3464 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0822 0.1216 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2330 2.3295 -1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8017 2.4917 1.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0827 2.6989 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6908 1.0828 0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2868 -0.5373 -2.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1584 -0.2877 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1166 3.6098 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7242 1.9798 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5006 3.4500 -1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5390 -2.3561 -0.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4328 -3.1176 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6892 1.7899 -2.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7039 -3.4720 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2542 -3.1795 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1903 0.2883 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1729 -0.3878 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1505 -1.4032 1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0985 -1.4109 0.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5672 -1.0196 2.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2257 -1.3955 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7184 -0.4773 -1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4925 -1.6556 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2644 -1.7167 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8782 -0.6697 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2333 -3.4272 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2494 -3.4496 -0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4748 -1.8528 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5501 1.8790 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1844 1.0610 0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1068 0.2279 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2477 2.6922 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 3.1924 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8591 1.8584 -2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4536 3.0591 2.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8741 1.4270 2.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7924 2.8573 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 25 1 0 0 0 0
2 21 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 21 1 0 0 0 0
5 30 1 0 0 0 0
5 31 1 0 0 0 0
6 8 2 0 0 0 0
6 32 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 35 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 2 0 0 0 0
10 38 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
13 14 2 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 2 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
18 19 2 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
20 23 2 0 0 0 0
20 50 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
4.2 InChl
InChI=1S/C23H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25-2/h4-5,7-8,10-11,13-14,16-17,19-20H,3,6,9,12,15,18,21-22H2,1-2H3/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-
4.3 InChlKey
VCDLWFYODNTQOT-JDPCYWKWSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=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
