3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 59 0 1 0 0 0 0 0999 V2000
-1.8508 3.3235 1.8920 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1063 2.9744 -0.9417 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0491 -0.2629 -3.6196 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5618 -1.8093 -2.9217 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1524 2.3104 1.1590 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0195 1.8673 -0.0369 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2447 2.8471 0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4383 1.4128 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1885 2.8856 1.9866 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1077 0.6264 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3106 2.1507 2.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1348 -0.7075 -0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8447 1.1818 1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5012 -1.7244 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8351 1.7438 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5047 -2.5634 -0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0213 1.2620 -1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2598 0.0964 -1.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2053 -2.6375 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5780 -1.8978 0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9491 0.5206 -2.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6098 -2.7105 1.9852 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4346 -3.1574 2.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8935 -2.9745 2.4020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1923 -0.6447 -2.9975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4238 -4.1130 1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0432 1.4504 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4927 1.0654 -0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1559 3.8765 0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6571 2.2653 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0743 2.2805 0.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4073 0.8196 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9464 3.5504 2.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6137 1.2201 -1.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6280 2.9104 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5268 3.7114 -0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9288 2.2742 2.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6781 -1.1032 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0093 0.6776 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3565 0.3906 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2972 -2.3955 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1001 -1.2734 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4583 2.5724 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8668 -3.1542 -1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7613 1.7332 -1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9000 -0.4008 -2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0756 -0.6632 -0.9815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5601 -3.2879 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4490 -1.6535 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0502 -0.9286 0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1548 1.2303 -3.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2896 1.0029 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6017 -2.9470 2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2120 -3.7392 3.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0778 -2.0167 1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4451 -2.9373 3.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4947 -3.9786 1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9178 -4.1479 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2844 -5.0809 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4376 -1.0284 -3.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 35 1 0 0 0 0
2 6 1 0 0 0 0
2 36 1 0 0 0 0
3 25 1 0 0 0 0
3 60 1 0 0 0 0
4 25 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 2 0 0 0 0
9 33 1 0 0 0 0
10 12 2 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 2 0 0 0 0
15 43 1 0 0 0 0
16 19 2 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
18 21 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 25 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 23 2 0 0 0 0
22 53 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
24 26 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4Z,7Z,13Z,16Z,19Z)-10,11-dihydroxydocosa-4,7,13,16,19-pentaenoic acid
4.2 InChl
InChI=1S/C22H34O4/c1-2-3-4-5-6-7-8-11-14-17-20(23)21(24)18-15-12-9-10-13-16-19-22(25)26/h3-4,6-7,10-15,20-21,23-24H,2,5,8-9,16-19H2,1H3,(H,25,26)/b4-3-,7-6-,13-10-,14-11-,15-12-
4.3 InChlKey
OAZUCYZBXHOCES-UQZHZJRSSA-N
4.4 Canonical SMILES
CCC=CCC=CCC=CCC(C(CC=CCC=CCCC(=O)O)O)O
4.5 lsomeric SMILES
CC/C=C\C/C=C\C/C=C\CC(C(C/C=C\C/C=C\CCC(=O)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
