3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 56 0 1 0 0 0 0 0999 V2000
-2.6360 2.7249 1.8835 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9340 2.1341 -2.7546 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8292 2.0938 -1.8916 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8785 1.9519 0.9514 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4992 2.1164 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8921 1.5601 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4445 2.4079 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1129 -0.7654 -1.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1651 0.2741 -0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8400 -0.7685 -1.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9364 -2.3370 0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5660 1.6159 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0204 -0.1030 2.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0656 0.0143 -2.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6053 -2.1400 -0.6862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0670 -2.2541 -1.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5552 -2.9503 -0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3810 -1.9294 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8599 -0.9337 1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9355 2.0691 1.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9953 1.3381 1.8588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9856 -2.9512 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7253 -2.6658 0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8825 -2.0104 2.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8415 1.5084 -2.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9544 0.9088 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5594 3.1825 -0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8599 1.6588 -1.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7165 2.2479 -0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2496 3.4420 0.7282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1809 -0.5209 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8923 -0.7702 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2103 -0.0189 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0072 -0.5486 -2.4109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5160 -0.4153 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7827 -3.1022 1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2596 -1.5209 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3440 0.5919 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4965 -0.1399 3.2731 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0228 -0.5091 2.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3284 -0.3015 -3.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9211 -0.1783 -1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5087 -2.4969 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8393 -2.7784 -2.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7075 -4.0204 -0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0868 -2.4976 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9263 -0.7229 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1177 3.1067 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2546 2.5801 2.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9601 1.8450 1.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4388 -3.9227 0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0582 -2.0463 0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1909 -3.6157 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4177 -2.6747 3.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4478 -1.0773 2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9020 -1.7906 2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8128 3.1068 -2.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 49 1 0 0 0 0
2 25 1 0 0 0 0
2 57 1 0 0 0 0
3 25 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 9 2 0 0 0 0
6 29 1 0 0 0 0
7 12 2 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 20 1 0 0 0 0
12 38 1 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 25 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 22 2 0 0 0 0
15 43 1 0 0 0 0
16 17 2 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
18 19 2 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 2 0 0 0 0
20 48 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 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
4. 国际命名与标识
4.1 IUPAC Name
(4Z,7Z,10Z,12E,14S,16Z,19Z)-14-hydroxydocosa-4,7,10,12,16,19-hexaenoic acid
4.2 InChl
InChI=1S/C22H32O3/c1-2-3-4-5-12-15-18-21(23)19-16-13-10-8-6-7-9-11-14-17-20-22(24)25/h3-4,6-7,10-16,19,21,23H,2,5,8-9,17-18,20H2,1H3,(H,24,25)/b4-3-,7-6-,13-10-,14-11-,15-12-,19-16+/t21-/m0/s1
4.3 InChlKey
ZNEBXONKCYFJAF-OUKOMXQNSA-N
4.4 Canonical SMILES
CCC=CCC=CCC(C=CC=CCC=CCC=CCCC(=O)O)O
4.5 lsomeric SMILES
CC/C=C\C/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCC(=O)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
