3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
2.7987 -0.3253 0.2167 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4464 -2.6776 -0.7154 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9047 -0.3866 0.2746 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7566 1.9958 0.4518 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4655 2.1049 -0.3592 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2311 -2.4999 -0.3909 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7427 -1.4970 1.6324 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5881 2.5629 0.3879 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6460 -0.4930 1.5590 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2154 -0.6135 -1.1588 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8548 -1.5882 -0.0124 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6167 -0.3034 -0.3375 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3838 -1.4645 -0.4165 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8796 0.9264 0.1931 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4014 0.8992 -0.1955 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5776 -2.6892 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4166 2.1426 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4180 -1.8888 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9535 2.3409 -1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5138 2.0941 1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4126 2.4907 -1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8523 2.2439 1.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3156 2.4420 -0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9368 -1.7796 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9207 -1.2101 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7399 2.5968 -0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3086 -1.0525 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3367 -0.8445 1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5944 -1.1121 -1.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6504 -0.6958 0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9080 -0.9634 -1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9361 -0.7552 -0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9399 -1.8056 1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7962 -0.2177 -1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2818 -1.3486 -1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9885 0.9994 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3059 1.0134 -1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6509 -2.8725 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9466 -3.5877 -0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3635 -2.5009 -1.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7790 -0.4462 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3790 2.0599 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6420 2.3993 -1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8691 1.9376 2.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7581 2.6475 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5376 2.2007 1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0773 -2.1899 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7265 -0.8399 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0458 2.7479 -1.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1178 -0.7979 2.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8241 -1.2507 -1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1165 -1.0071 -2.6977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2629 -0.4801 2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2218 -0.6832 -2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 40 1 0 0 0 0
3 12 1 0 0 0 0
3 41 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 14 1 0 0 0 0
5 42 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
7 18 2 0 0 0 0
8 26 2 0 0 0 0
9 30 1 0 0 0 0
9 53 1 0 0 0 0
10 32 1 0 0 0 0
10 54 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 24 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 22 2 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 46 1 0 0 0 0
23 26 1 0 0 0 0
24 25 2 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 50 1 0 0 0 0
29 31 2 0 0 0 0
29 51 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-6-(4-formylphenoxy)-3,4,5-trihydroxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C22H22O10/c23-10-13-1-5-14(6-2-13)31-22-21(29)20(28)19(27)17(32-22)11-30-18(26)8-4-12-3-7-15(24)16(25)9-12/h1-10,17,19-22,24-25,27-29H,11H2/b8-4+/t17-,19-,20+,21-,22-/m1/s1
4.3 InChlKey
JSCNSFRBLSDDTO-VMNLSUCYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=O)OC2C(C(C(C(O2)COC(=O)C=CC3=CC(=C(C=C3)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)/C=C/C3=CC(=C(C=C3)O)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
