3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
3.8492 1.8126 0.6339 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3013 1.1484 0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5042 -0.8082 1.4866 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1800 0.1634 2.6594 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6199 3.7062 -0.8875 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8703 2.7908 -2.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6070 -3.1799 -0.1786 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9964 2.8447 0.8860 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7142 -2.1575 -0.4378 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0324 0.5833 -0.1088 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6949 1.0031 0.4165 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9980 0.0568 -0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4768 1.9287 0.1910 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2288 -0.8078 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4959 0.1053 1.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 2.8233 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1247 -2.0683 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4681 -0.3443 -1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2597 -2.8658 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6032 -1.1416 -0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4991 -2.4023 -0.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8668 1.7333 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9665 0.7789 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2267 1.1213 0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4042 0.2652 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6782 0.8307 0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2448 -1.1108 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7930 0.0203 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6336 -1.3557 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3595 -1.9213 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4649 -3.5530 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1421 0.6573 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1368 -0.5882 -0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3695 2.5825 1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5799 1.2462 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1667 -2.4560 0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5635 0.6358 -1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1645 -3.8477 0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5660 -0.7751 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4095 -1.3852 2.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7024 4.2995 -1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6979 -0.1662 -0.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4392 2.0956 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3519 -4.0167 0.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8068 1.9037 0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2746 -1.5962 0.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1612 -2.9814 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9502 1.5432 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0372 -3.9914 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4339 -4.0373 -0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8569 -3.7569 -1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 35 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 15 1 0 0 0 0
3 40 1 0 0 0 0
4 15 2 0 0 0 0
5 16 1 0 0 0 0
5 41 1 0 0 0 0
6 16 2 0 0 0 0
7 21 1 0 0 0 0
7 44 1 0 0 0 0
8 22 2 0 0 0 0
9 29 1 0 0 0 0
9 31 1 0 0 0 0
10 28 1 0 0 0 0
10 48 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 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 21 1 0 0 0 0
20 39 1 0 0 0 0
22 23 1 0 0 0 0
23 24 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 30 2 0 0 0 0
27 46 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 47 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S)-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid
4.2 InChl
InChI=1S/C21H20O10/c1-30-16-8-4-12(10-15(16)23)5-9-17(24)31-18(19(25)26)21(29,20(27)28)11-13-2-6-14(22)7-3-13/h2-10,18,22-23,29H,11H2,1H3,(H,25,26)(H,27,28)/b9-5+/t18-,21-/m1/s1
4.3 InChlKey
WBGMKAAMRFEBHK-PZTMCFHLSA-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)(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)(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
