3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
3.6213 2.0514 0.6480 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0956 1.2803 0.0167 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3734 -0.6712 1.4412 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0204 0.3274 2.6322 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3191 3.9400 -0.8178 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5967 2.9938 -1.9586 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1232 -3.8070 0.5483 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5545 -2.7749 -0.3183 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2559 2.9065 0.9475 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8020 -2.2912 -0.4797 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2138 0.4273 -0.0773 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4949 1.2080 0.4142 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8247 0.3044 -0.8004 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2441 2.0961 0.2182 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0856 -0.5205 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3336 0.2719 1.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3299 3.0261 -0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0287 -1.7989 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3056 -0.0026 -1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1917 -2.5598 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4687 -0.7633 -0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4117 -2.0419 -0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0901 1.8135 0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1573 0.8285 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4271 1.1186 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5752 0.2281 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8684 0.7498 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3687 -1.1368 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9553 -0.0931 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7489 -1.4580 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4556 -1.9798 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5050 -3.6725 -0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9433 0.9333 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9853 -0.3641 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1186 2.7226 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3730 1.5033 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -2.2163 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3642 0.9919 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4124 -0.3476 -1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3030 -1.2718 2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3770 4.5560 -1.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8582 -0.0944 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2012 -3.9966 0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6713 2.0731 0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2988 -2.2567 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0337 1.8140 0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3820 -1.5892 0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2210 -3.0290 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1645 1.3856 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8948 -3.8318 -1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0576 -4.1193 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4573 -4.1861 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 36 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 40 1 0 0 0 0
4 16 2 0 0 0 0
5 17 1 0 0 0 0
5 41 1 0 0 0 0
6 17 2 0 0 0 0
7 20 1 0 0 0 0
7 43 1 0 0 0 0
8 22 1 0 0 0 0
8 45 1 0 0 0 0
9 23 2 0 0 0 0
10 30 1 0 0 0 0
10 32 1 0 0 0 0
11 29 1 0 0 0 0
11 49 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 46 1 0 0 0 0
28 31 2 0 0 0 0
28 47 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 48 1 0 0 0 0
32 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S)-2-[(3,4-dihydroxyphenyl)methyl]-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxybutanedioic acid
4.2 InChl
InChI=1S/C21H20O11/c1-31-16-6-3-11(8-15(16)24)4-7-17(25)32-18(19(26)27)21(30,20(28)29)10-12-2-5-13(22)14(23)9-12/h2-9,18,22-24,30H,10H2,1H3,(H,26,27)(H,28,29)/b7-4+/t18-,21-/m1/s1
4.3 InChlKey
YVHLLZXSGPDXOA-ZHBFVYIWSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=CC(=O)OC(C(=O)O)C(CC2=CC(=C(C=C2)O)O)(C(=O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)O[C@H](C(=O)O)[C@](CC2=CC(=C(C=C2)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
