3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
-2.1151 -0.0755 0.3486 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0287 -2.1764 0.3130 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1948 2.8604 0.2387 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0144 -2.3974 1.3359 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0861 -1.1326 -0.8435 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4853 0.9853 0.9122 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7727 2.0666 -1.3503 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3399 -1.2035 -1.5126 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4560 -0.4064 0.0123 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3740 0.6810 0.5684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6406 -0.0638 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7761 -1.7549 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3836 1.9154 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2745 -0.4334 -0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7334 -0.7775 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1563 -0.5405 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8411 0.9990 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1618 -0.0998 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0268 -0.4284 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2273 0.6345 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1345 1.3480 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5803 -0.4939 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4084 0.3249 0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0412 0.9797 1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2087 -1.0282 -1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5812 -1.6080 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0226 1.5951 1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1679 0.4686 0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2772 2.1809 1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2340 -3.0452 0.7197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2256 3.6735 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7578 -1.8296 -1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4299 1.7407 1.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 30 1 0 0 0 0
3 13 1 0 0 0 0
3 31 1 0 0 0 0
4 12 2 0 0 0 0
5 19 1 0 0 0 0
5 32 1 0 0 0 0
6 20 1 0 0 0 0
6 33 1 0 0 0 0
7 13 2 0 0 0 0
8 16 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 22 1 0 0 0 0
10 13 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
14 18 2 0 0 0 0
14 25 1 0 0 0 0
15 19 1 0 0 0 0
15 26 1 0 0 0 0
16 18 1 0 0 0 0
17 21 2 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxybutanedioic acid
4.2 InChl
InChI=1S/C13H12O8/c14-8-3-1-7(5-9(8)15)2-4-12(18)21-10(13(19)20)6-11(16)17/h1-5,10,14-15H,6H2,(H,16,17)(H,19,20)/b4-2+/t10-/m1/s1
4.3 InChlKey
PMKQSEYPLQIEAY-XCRNYIDWSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C=CC(=O)OC(CC(=O)O)C(=O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1/C=C/C(=O)O[C@H](CC(=O)O)C(=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
