3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 55 0 0 0 0 0 0 0999 V2000
4.7124 -3.4764 0.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8257 -1.4032 -0.2432 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7532 -2.6725 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9709 -1.7565 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3882 -2.0172 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1080 -1.0753 -1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2169 -2.9952 0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3709 -0.2180 -1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1497 -2.3429 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4417 0.9090 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3474 -3.2917 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2536 1.8269 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6765 -2.5986 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3637 2.0414 0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1762 2.9581 0.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8906 2.2023 0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0866 2.1808 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3662 1.4128 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5587 2.3243 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5698 2.2465 -0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7624 3.1558 -0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8786 2.5895 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7753 -3.0956 1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8610 -3.5183 -0.2323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8745 -2.3474 0.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9184 -1.0008 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2536 -1.2008 0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3603 -1.5680 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2262 -0.4613 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1354 -1.8483 -1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3573 -3.8110 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2197 -3.4494 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2587 -0.8535 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4044 0.2092 -2.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1428 -1.8624 -0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2886 -1.5399 0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3396 1.5073 -0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5766 0.4944 0.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2486 -4.0662 -0.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3643 -3.7721 1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1166 2.3664 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5097 1.5071 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1730 3.5366 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2649 3.6835 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7574 1.6536 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5745 -3.0319 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0458 2.7277 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4381 0.6873 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3615 0.8401 1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5942 3.0786 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5510 1.4821 -1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4802 4.1469 -0.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1185 3.2999 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2024 1.6088 -0.2099 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7448 3.2587 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5586 2.4775 1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 46 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 6 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 8 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 14 2 0 0 0 0
12 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 2 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 20 2 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(11E,14E,17E)-icosa-11,14,17-trienoic acid
4.2 InChl
InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22)/b4-3+,7-6+,10-9+
4.3 InChlKey
AHANXAKGNAKFSK-IUQGRGSQSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCCCCCCCCCC(=O)O
4.5 lsomeric SMILES
CC/C=C/C/C=C/C/C=C/CCCCCCCCCC(=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
