3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
0.8527 0.7783 0.3826 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4716 0.7724 -1.3499 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0400 -1.4806 -0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8261 3.6198 -0.7528 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3012 3.1022 1.5622 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0953 1.9106 -0.8676 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1834 2.5320 0.1249 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7218 3.0778 0.0754 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6971 -0.6141 -0.1266 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0162 -5.1485 -0.1867 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3553 2.6611 0.1939 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5866 1.5653 -0.5499 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5233 2.0623 0.9827 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3914 1.1515 0.1140 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3512 0.2864 -0.1801 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7953 -1.0106 0.4998 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5180 0.1340 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4242 1.3362 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2247 -2.1181 0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8125 0.8336 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0393 -0.5441 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8876 1.7263 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8014 -2.7273 1.4305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5861 -2.5272 -0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3472 -1.0285 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1927 1.2349 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4222 -0.1395 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7395 -3.7457 1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5242 -3.5456 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1009 -4.1547 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6975 3.1967 0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9115 2.0571 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1125 1.4678 1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1461 0.6504 0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2508 0.1335 -1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9343 -0.8386 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1119 -0.4350 -1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0790 -0.5794 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0489 4.0094 -1.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0300 2.6847 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6513 1.2939 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5309 -2.4193 2.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1412 -2.0733 -1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5237 -2.1005 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0341 1.9236 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1856 -4.2162 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7958 -3.8565 -2.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7806 3.3058 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6708 -1.5855 -0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1468 -5.3022 -1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 11 1 0 0 0 0
4 39 1 0 0 0 0
5 13 1 0 0 0 0
5 40 1 0 0 0 0
6 14 1 0 0 0 0
6 41 1 0 0 0 0
7 18 2 0 0 0 0
8 22 1 0 0 0 0
8 48 1 0 0 0 0
9 27 1 0 0 0 0
9 49 1 0 0 0 0
10 30 1 0 0 0 0
10 50 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 25 2 0 0 0 0
22 26 1 0 0 0 0
23 28 1 0 0 0 0
23 42 1 0 0 0 0
24 29 2 0 0 0 0
24 43 1 0 0 0 0
25 27 1 0 0 0 0
25 44 1 0 0 0 0
26 27 2 0 0 0 0
26 45 1 0 0 0 0
28 30 2 0 0 0 0
28 46 1 0 0 0 0
29 30 1 0 0 0 0
29 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C20H20O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17-25,27H,7H2/t12?,15?,17?,18?,19-,20?/m1/s1
4.3 InChlKey
MFEQYWBUZLFDAE-VWLQEAHPSA-N
4.4 Canonical SMILES
C1C(C(C(C(O1)O[C@H]2C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
4.5 lsomeric SMILES
-
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
