3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-3.3175 -1.6926 0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9455 0.2643 -1.2092 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3875 -1.2027 -0.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6365 1.0582 -0.6909 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2477 -3.0415 1.7130 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7098 0.0895 -0.2623 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7672 4.2210 0.2768 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8034 4.0301 0.7679 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2983 -3.1460 -1.5833 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3652 -2.6955 0.2202 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1060 -1.0627 0.3239 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1978 -0.2991 -0.6397 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5353 -2.4459 0.6346 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7367 -0.3438 -0.1893 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0681 -2.3446 1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8027 0.8968 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6027 0.1891 -0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5608 0.8372 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8399 2.2495 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5218 2.1882 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6777 2.9005 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7637 2.8471 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8801 0.7048 0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9717 1.9986 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0556 -0.1889 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1284 -1.2594 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0929 0.0373 1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2384 -2.1040 -0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2029 -0.8075 1.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2757 -1.8780 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2697 -0.4955 1.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2943 -0.6992 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6496 -3.0952 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6177 0.2165 0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6482 -3.3466 1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9398 -1.8205 1.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2773 -1.7221 -1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5272 1.4435 0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8650 -3.9221 1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5749 -0.8641 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7780 2.7964 -0.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8927 2.4851 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3313 -1.4425 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0638 0.8460 1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0968 4.5632 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0018 -0.6232 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4946 -3.1478 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9784 -2.3864 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 11 1 0 0 0 0
3 37 1 0 0 0 0
4 12 1 0 0 0 0
4 38 1 0 0 0 0
5 13 1 0 0 0 0
5 39 1 0 0 0 0
6 18 1 0 0 0 0
6 23 1 0 0 0 0
7 21 1 0 0 0 0
7 45 1 0 0 0 0
8 22 2 0 0 0 0
9 28 1 0 0 0 0
9 47 1 0 0 0 0
10 30 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 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 18 2 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 24 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 42 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 43 1 0 0 0 0
27 29 2 0 0 0 0
27 44 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C20H18O10/c21-10-2-1-8(3-11(10)22)15-6-13(24)17-12(23)4-9(5-16(17)30-15)29-20-19(27)18(26)14(25)7-28-20/h1-6,14,18-23,25-27H,7H2/t14-,18+,19?,20+/m1/s1
4.3 InChlKey
DKVCLOWHUOSJGW-RXOPEKHWSA-N
4.4 Canonical SMILES
C1[C@H]([C@@H](C([C@@H](O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)O)O)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
