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
1.7704 2.9493 1.1963 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8680 1.2092 -1.0798 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7980 -1.7294 2.8333 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9550 -0.7572 -0.8175 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3648 -2.3131 -0.3290 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3984 0.9858 0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4078 2.1509 0.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8216 1.3760 0.1758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9886 1.7557 1.0980 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8769 0.2692 0.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7314 0.7049 0.2531 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2889 0.7403 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3206 -0.3956 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6183 -2.2509 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9047 -1.2111 1.5039 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7509 -1.8793 -0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1133 0.3687 0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5966 -0.6260 -1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5216 -0.8770 1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7539 0.0217 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7031 -0.3016 -2.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5162 0.9605 -2.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6932 -1.1511 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0508 0.2107 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4296 0.5294 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3338 2.5929 -0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8022 2.9504 1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7923 1.7949 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1545 2.1906 0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8947 1.3648 2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8890 -0.1753 1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5779 -0.5273 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1253 -0.2055 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2735 1.2283 -1.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6080 1.4983 0.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3037 -0.9068 0.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9965 -1.1416 -0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0863 -3.2091 0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6146 -2.4459 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5158 -0.3043 1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7582 -1.7506 -1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2155 -2.7244 -1.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8173 1.1913 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5990 -0.7740 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1532 0.2323 -0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8230 -1.7040 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1086 0.7173 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7841 0.5229 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3170 3.5497 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1715 -1.1385 -3.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7012 -0.1678 -3.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2655 0.5069 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0539 1.8237 -2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5342 0.8503 -2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5811 1.1724 -3.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6994 -1.9106 3.1502 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5761 -1.5155 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 49 1 0 0 0 0
2 11 1 0 0 0 0
2 52 1 0 0 0 0
3 15 1 0 0 0 0
3 56 1 0 0 0 0
4 23 1 0 0 0 0
4 57 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 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 17 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 20 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
17 43 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
20 23 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 50 1 0 0 0 0
21 51 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,9S,10S,13S)-9,10,13-trihydroxyoctadec-11-enoic acid
4.2 InChl
InChI=1S/C18H34O5/c1-2-3-7-10-15(19)13-14-17(21)16(20)11-8-5-4-6-9-12-18(22)23/h13-17,19-21H,2-12H2,1H3,(H,22,23)/b14-13+/t15-,16-,17-/m0/s1
4.3 InChlKey
NTVFQBIHLSPEGQ-MVFSOIOZSA-N
4.4 Canonical SMILES
CCCCCC(C=CC(C(CCCCCCCC(=O)O)O)O)O
4.5 lsomeric SMILES
CCCCC[C@@H](/C=C/[C@@H]([C@H](CCCCCCCC(=O)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
