3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
-1.8987 -0.2756 0.4126 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9192 -1.0654 -1.3415 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2762 -0.3843 1.6272 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7088 2.1740 0.1145 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1809 2.0856 -0.8335 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4513 0.7699 2.3252 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3603 1.6279 -1.2639 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7653 0.3034 0.1038 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2776 -2.3223 -0.4608 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2704 -0.6478 0.3539 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8254 -0.2283 -1.0081 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9784 0.0026 1.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8125 -0.9386 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2194 1.2401 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1071 0.4214 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0103 -1.2125 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4109 -1.3833 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4336 0.8430 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8444 -1.8771 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3521 -0.6492 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4657 -0.0954 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1710 -1.4554 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5967 3.0671 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3757 -1.7296 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0791 -0.3590 -1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2894 1.1300 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2697 -2.3869 -0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6333 -2.9412 -0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4296 0.3442 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5616 -1.9439 -1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9652 -2.1972 -0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7249 0.0299 2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4595 3.0253 -0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3394 -0.4814 0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0001 4.0814 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9483 2.9089 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0478 3.0281 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 30 1 0 0 0 0
3 12 1 0 0 0 0
3 32 1 0 0 0 0
4 18 1 0 0 0 0
4 23 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 12 2 0 0 0 0
7 14 2 0 0 0 0
8 21 1 0 0 0 0
8 34 1 0 0 0 0
9 16 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
15 18 1 0 0 0 0
15 26 1 0 0 0 0
16 20 1 0 0 0 0
17 20 2 0 0 0 0
17 27 1 0 0 0 0
18 21 2 0 0 0 0
19 22 2 0 0 0 0
19 28 1 0 0 0 0
20 29 1 0 0 0 0
21 22 1 0 0 0 0
22 31 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2-hydroxy-3-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid
4.2 InChl
InChI=1S/C14H14O9/c1-22-9-6-7(2-4-8(9)15)3-5-10(16)23-12(14(20)21)11(17)13(18)19/h2-6,11-12,15,17H,1H3,(H,18,19)(H,20,21)/b5-3+/t11-,12-/m1/s1
4.3 InChlKey
XIWXUSFCUBAMFH-WEPHUFDCSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)OC(C(C(=O)O)O)C(=O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)O[C@H]([C@H](C(=O)O)O)C(=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
