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
2.5544 -1.0063 1.8991 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4490 -1.3944 -1.6321 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4093 -0.1278 0.0445 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6151 -0.4267 0.5988 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4064 1.7804 0.0880 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9469 -1.6761 0.7051 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9542 -2.8132 0.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1066 -0.6620 -0.4494 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5197 -2.3490 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1419 0.4673 -0.2588 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4563 -3.4967 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3266 2.0920 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1658 2.4342 -0.4139 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1805 3.3453 -0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0689 1.2312 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6896 3.0793 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8242 1.3984 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8435 -2.9645 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1765 2.5624 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5581 1.5834 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4304 0.3567 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8316 -4.0962 -0.7312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9034 0.6823 0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9168 -2.1492 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3164 -3.4117 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9233 -3.4823 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1423 -0.1861 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1531 -1.7500 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5191 -1.6937 -0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3088 0.9858 -1.2057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0781 -4.1229 -0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5215 -4.1313 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5304 1.3651 -1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5818 1.6188 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4382 2.8648 -1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3585 3.2077 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9331 4.0927 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9220 3.7928 -1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7669 0.7751 0.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9102 0.4730 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9255 2.4275 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2088 4.0256 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1315 1.1191 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7824 -2.3487 -1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2179 -2.3210 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9938 3.1792 1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8652 2.0492 -1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7228 2.3318 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5103 -1.6689 2.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3265 -1.7885 -1.4878 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2807 -0.3845 -0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1412 -0.0888 1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9413 -4.7115 0.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5034 -4.7415 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8159 -3.6925 -0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3699 -0.5205 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5762 -0.2399 0.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 49 1 0 0 0 0
2 8 1 0 0 0 0
2 50 1 0 0 0 0
3 10 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
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 17 1 0 0 0 0
10 30 1 0 0 0 0
11 18 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 20 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 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 22 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 21 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
21 52 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
(Z,11R,12S,13S)-11,12,13-trihydroxyoctadec-9-enoic acid
4.2 InChl
InChI=1S/C18H34O5/c1-2-3-9-12-15(19)18(23)16(20)13-10-7-5-4-6-8-11-14-17(21)22/h10,13,15-16,18-20,23H,2-9,11-12,14H2,1H3,(H,21,22)/b13-10-/t15-,16+,18-/m0/s1
4.3 InChlKey
WWLVUQOGFYZQHT-UMDULAKRSA-N
4.4 Canonical SMILES
CCCCCC(C(C(C=CCCCCCCCC(=O)O)O)O)O
4.5 lsomeric SMILES
CCCCC[C@@H]([C@@H]([C@@H](/C=C\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
