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
0.8222 -0.8159 -2.9354 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2073 -2.9864 -2.6385 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4371 -2.2856 -1.8419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8170 -1.7359 -1.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3753 -1.2275 -2.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7975 -0.9092 -0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2266 1.2092 1.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2332 0.3581 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4562 2.4760 0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3169 3.8684 0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0461 -1.7913 -2.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1531 2.6315 1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2296 3.7647 -0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4490 0.5569 -0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1845 3.7081 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1019 3.9263 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2051 2.7278 -0.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9742 -2.7009 1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4960 1.6104 -0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7557 -0.7587 -0.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6795 -1.3907 0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8000 -2.5595 2.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7049 -2.6530 2.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5289 -2.7686 1.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5010 -2.2544 3.9981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0710 -2.9377 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5582 -2.9326 -2.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2210 -1.1626 -2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4981 -2.5805 -1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7397 -0.5793 -2.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1953 -0.6124 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4146 -1.3808 0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8064 0.6627 1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2572 1.4648 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6332 0.8129 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0001 3.3047 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9408 4.1878 1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9544 4.6851 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6245 1.7876 1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7542 4.7230 -0.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8525 3.5179 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2351 0.4249 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9518 0.8792 0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4446 3.4030 -1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3592 4.2460 1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6807 -3.4170 1.5772 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6619 -3.1246 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6917 2.9084 0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0163 1.4354 -1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2966 -1.2132 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1457 -0.9433 1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0264 -2.2802 3.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2285 -3.6160 2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3699 -1.9188 2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3388 -3.0503 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4672 -2.2017 4.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0268 -1.2707 4.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1185 -2.9853 4.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 -1.1815 -3.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 59 1 0 0 0 0
2 11 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 6 1 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 11 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 8 1 0 0 0 0
7 9 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 12 2 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 2 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 2 0 0 0 0
17 48 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 49 1 0 0 0 0
20 21 2 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 2 0 0 0 0
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5E,8E,11E,14E,17E,20E)-tricosa-5,8,11,14,17,20-hexaenoic acid
4.2 InChl
InChI=1S/C23H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-22H2,1H3,(H,24,25)/b4-3+,7-6+,10-9+,13-12+,16-15+,19-18+
4.3 InChlKey
GGTVEFDAPOKWMQ-SFGLVEFQSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O
4.5 lsomeric SMILES
CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O
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
