3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 54 0 0 0 0 0 0 0999 V2000
0.7803 3.1407 -0.0910 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2450 1.7765 1.6936 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4866 2.0248 1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4059 2.2817 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9509 -0.5685 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8368 1.9480 0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4573 0.8401 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4827 -1.8327 -1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9171 -1.2512 -1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2043 -1.9188 1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8129 -1.8150 -1.7826 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3117 -3.0561 -0.2356 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0484 2.3585 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0383 -2.1962 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5609 -3.0968 0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4747 -2.2343 2.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7153 -2.3608 1.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0012 -1.0702 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0264 -0.4728 -2.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9959 -0.3022 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1147 3.2759 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7730 0.3616 -2.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9021 4.1677 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2703 1.1160 1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4990 2.8363 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6093 3.2331 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3762 1.4897 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0072 -0.6236 0.6085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6644 -1.1228 0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3445 2.8992 0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4411 0.9662 -0.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7143 -1.8592 -1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3120 -0.8991 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8432 -1.3092 -1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4502 -1.3899 2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4318 -1.1883 0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8812 -2.3103 -2.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8048 -3.9733 -0.5504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5254 -3.1248 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1326 -2.1059 -0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5166 -4.0271 1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3565 -2.3975 3.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5287 -2.6109 2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7689 -0.8852 0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7592 -1.5243 -2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5182 -0.1592 -3.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7307 0.4938 -1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0873 3.7230 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5865 2.2889 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0129 1.4290 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0619 0.1859 -2.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2740 0.1186 -1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9301 4.2921 -0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4331 5.1541 -0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9234 3.7463 -1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 13 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 7 2 0 0 0 0
6 30 1 0 0 0 0
7 31 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 2 0 0 0 0
9 34 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 2 0 0 0 0
12 38 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 2 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 2 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 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
23 54 1 0 0 0 0
23 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (4Z,7Z,10Z,13Z,16Z)-nonadeca-4,7,10,13,16-pentaenoate
4.2 InChl
InChI=1S/C21H32O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-4-2/h5-6,8-9,11-12,14-15,17-18H,3-4,7,10,13,16,19-20H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-
4.3 InChlKey
OITJCKVSVNJHQO-AAQCHOMXSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC
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
