3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 58 0 1 0 0 0 0 0999 V2000
5.1761 1.8786 0.4755 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4983 -0.0951 -0.6816 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1585 -2.3602 -1.6957 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1659 2.8529 2.9949 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6590 1.0434 1.7119 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9521 1.0542 -1.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9303 0.6950 -0.2859 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5711 1.4808 -0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4050 -0.4097 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6177 1.7469 -2.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1674 -1.7554 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4783 -0.7415 0.0789 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2254 2.1355 -1.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8050 0.3157 0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1091 1.4538 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4760 -1.3948 -0.8942 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4562 2.5467 1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7156 2.4336 -2.7404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6363 -2.8095 0.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3738 -2.1148 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3303 -3.0727 1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0485 -1.9206 -0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3432 2.0326 1.9283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2911 -2.3652 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0153 -2.6302 0.4716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3750 1.8829 -1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8541 0.2101 -2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8868 0.3805 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6588 2.3842 -0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1267 0.7053 -0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1436 -0.5529 1.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5034 -0.0752 1.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0232 2.5495 -2.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5436 0.8504 -2.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9700 -1.5057 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5409 -1.6446 -0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1280 -2.1186 -0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5750 0.7700 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0943 -0.1711 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1820 1.3164 -0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2917 3.0166 -0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3408 1.0287 -0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8404 1.9350 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0782 -0.6561 -1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5556 2.5419 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2240 3.0037 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0407 3.3247 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8384 1.5548 -3.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7025 2.7201 -2.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3350 3.2565 -3.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3592 -3.3720 1.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7195 -2.8920 0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1335 0.2897 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0311 -3.8490 1.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5158 -2.7314 -2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7045 -1.1490 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5674 -1.5791 -0.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3404 -3.4071 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4332 2.5490 3.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 45 1 0 0 0 0
2 12 1 0 0 0 0
2 53 1 0 0 0 0
3 16 1 0 0 0 0
3 55 1 0 0 0 0
4 23 1 0 0 0 0
4 59 1 0 0 0 0
5 23 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 19 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
13 18 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 20 1 0 0 0 0
16 44 1 0 0 0 0
17 23 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 21 2 0 0 0 0
19 51 1 0 0 0 0
20 22 2 0 0 0 0
20 52 1 0 0 0 0
21 24 1 0 0 0 0
21 54 1 0 0 0 0
22 25 1 0 0 0 0
22 56 1 0 0 0 0
24 25 2 0 0 0 0
24 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
(5R,6R,7E,9E,11Z,15R)-5,6,15-trihydroxyicosa-7,9,11-trienoic acid
4.2 InChl
InChI=1S/C20H34O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,10,14,17-19,21-23H,2-3,8-9,11-13,15-16H2,1H3,(H,24,25)/b6-4-,7-5+,14-10+/t17-,18-,19-/m1/s1
4.3 InChlKey
WRFBDEURXXFJRY-WYMHFOEZSA-N
4.4 Canonical SMILES
CCCCC[C@H](CC/C=C\C=C\C=C\[C@H]([C@@H](CCCC(=O)O)O)O)O
4.5 lsomeric SMILES
-
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
