3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 56 0 1 0 0 0 0 0999 V2000
-2.6715 -0.8302 1.1256 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7133 0.1184 -1.6866 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9498 -2.9709 1.6742 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1648 4.4490 -1.2430 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1702 -1.0646 -1.9415 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4890 0.5711 -0.4009 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8252 -2.1022 0.4660 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4615 -1.8151 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3247 -0.6210 -0.5495 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4393 0.1619 0.4140 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4787 -2.7918 0.3628 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6048 -4.1579 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4824 1.1096 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4064 2.4146 0.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4651 3.4262 -0.5401 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5665 4.0515 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3192 3.0461 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2715 -4.8900 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3178 2.2692 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2434 1.3102 1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1828 0.5258 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1185 -0.4289 1.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0138 -1.2934 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9708 -0.4876 -0.7279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5069 -2.6867 1.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0426 -2.6573 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7200 -1.5519 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2292 -0.9561 -0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0617 0.6902 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7650 -2.1620 -0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3043 -4.7893 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0000 -4.0487 -1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7999 0.7059 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1846 -0.4881 -2.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0918 2.8099 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8322 2.9375 -1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0683 4.8150 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1858 4.5966 1.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3056 2.3365 1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8846 3.6020 2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8896 -2.0921 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9328 2.9866 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7688 1.6841 -0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4688 -4.2964 -0.9406 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3957 -5.8428 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1264 -5.1065 0.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6326 0.6049 1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8371 1.8818 1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7767 1.2347 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5833 -0.0530 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7454 0.1580 1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5134 -1.0959 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7496 4.0165 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6101 -1.9757 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3790 -1.8995 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7775 -0.5361 -2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 34 1 0 0 0 0
3 11 1 0 0 0 0
3 41 1 0 0 0 0
4 15 1 0 0 0 0
4 53 1 0 0 0 0
5 24 1 0 0 0 0
5 56 1 0 0 0 0
6 24 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
12 18 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 2 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 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
22 52 1 0 0 0 0
23 24 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,9S)-9-hydroxy-11-[(2S,3S,5S)-3-hydroxy-5-[(1S)-1-hydroxypropyl]oxolan-2-yl]undec-10-enoic acid
4.2 InChl
InChI=1S/C18H32O6/c1-2-14(20)17-12-15(21)16(24-17)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15-,16-,17-/m0/s1
4.3 InChlKey
BHWUKOCNOLCGLB-OAEUSZHOSA-N
4.4 Canonical SMILES
CC[C@@H]([C@@H]1C[C@@H]([C@@H](O1)/C=C/[C@H](CCCCCCCC(=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
