3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
-1.9970 -0.0621 0.0256 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1998 -0.9004 -1.5727 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3046 2.5747 0.1267 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2342 -1.8954 1.9224 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9727 1.9446 -1.5991 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7452 -3.0580 0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2143 0.8783 1.1153 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1435 1.9367 0.8093 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5594 -1.2465 -0.6433 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3245 0.3979 0.2482 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2939 -0.7080 -0.1719 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5022 1.6939 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0508 -2.0050 0.5840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7832 0.2815 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0028 0.8136 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4349 0.8231 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2935 0.1645 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8686 0.8419 0.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9391 -0.7775 -0.8264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1449 0.3293 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3182 -0.7367 -0.4083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2152 -1.2902 -1.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4310 0.6011 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3266 -0.4004 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4062 1.8260 0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7427 1.6722 1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2575 -0.8450 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2737 -1.1115 -1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1133 -1.2248 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3373 -2.1180 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4057 3.4139 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0841 -2.7479 2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0155 0.4015 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4860 -1.9784 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 28 1 0 0 0 0
3 12 1 0 0 0 0
3 31 1 0 0 0 0
4 13 1 0 0 0 0
4 32 1 0 0 0 0
5 12 2 0 0 0 0
6 13 2 0 0 0 0
7 20 1 0 0 0 0
7 33 1 0 0 0 0
8 15 2 0 0 0 0
9 21 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
14 16 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
16 25 1 0 0 0 0
17 27 1 0 0 0 0
18 20 1 0 0 0 0
18 26 1 0 0 0 0
19 22 2 0 0 0 0
19 29 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxybutanedioic acid
4.2 InChl
InChI=1S/C13H12O9/c14-7-3-1-6(5-8(7)15)2-4-9(16)22-11(13(20)21)10(17)12(18)19/h1-5,10-11,14-15,17H,(H,18,19)(H,20,21)/b4-2+/t10-,11-/m1/s1
4.3 InChlKey
SWGKAHCIOQPKFW-JTNORFRNSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1/C=C/C(=O)O[C@H]([C@H](C(=O)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
