3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 34 0 1 0 0 0 0 0999 V2000
2.5892 0.7148 1.0314 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9927 -1.2254 -0.9329 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5714 2.0448 -0.3532 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1100 0.6763 -2.0900 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1018 -0.4335 0.3523 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0627 -0.9077 -0.6789 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4454 -0.0673 -0.3053 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7382 -1.2205 -0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4397 0.4271 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3970 -0.5613 -0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6634 -0.8635 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0279 1.6274 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8446 -0.2522 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1060 -0.5657 0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8813 0.8464 -0.9013 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2667 0.0621 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5572 -0.3019 1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2512 -1.2242 1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4205 -1.8087 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9290 -0.1333 -1.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2810 0.6924 -1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7337 -2.0294 0.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6980 -0.2412 1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4486 1.4134 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3683 0.2411 -1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8146 -0.9590 -1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6365 -1.6693 1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7416 1.9246 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8103 2.3300 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0844 -1.3797 1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3309 0.8783 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4460 -1.1334 1.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9510 0.5586 1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2920 -0.5919 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5721 2.7644 -1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 24 1 0 0 0 0
2 7 1 0 0 0 0
2 26 1 0 0 0 0
3 15 1 0 0 0 0
3 35 1 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 10 2 0 0 0 0
8 22 1 0 0 0 0
9 12 2 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
11 13 2 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2Z,4E,7S,8R)-7,8-dihydroxy-2-[(E)-prop-1-enyl]deca-2,4,9-trienoic acid
4.2 InChl
InChI=1S/C13H18O4/c1-3-7-10(13(16)17)8-5-6-9-12(15)11(14)4-2/h3-8,11-12,14-15H,2,9H2,1H3,(H,16,17)/b6-5+,7-3+,10-8-/t11-,12+/m1/s1
4.3 InChlKey
BVRKKJURERJZPQ-UKFARLQXSA-N
4.4 Canonical SMILES
C/C=C/C(=C/C=C/C[C@@H]([C@@H](C=C)O)O)/C(=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
