3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
-0.2209 0.9293 0.1485 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3426 -1.3993 1.8287 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8479 -2.8373 0.2888 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5400 -1.1999 -2.1041 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2143 -1.8272 -0.0870 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5063 2.9048 -0.3142 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0671 0.8924 0.3243 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5417 -0.2009 -0.3032 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1287 -1.4809 0.4292 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0232 0.0837 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3493 -1.7191 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1835 -0.5141 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5741 0.7441 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9479 -0.4304 -1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5704 -0.6268 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4577 0.8694 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3576 1.8940 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3468 0.5258 -0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7426 1.7834 -0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3068 -0.1587 -0.8978 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8167 1.1409 1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7413 0.6268 0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3292 -0.3033 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6851 -2.3380 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7593 1.2734 1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8905 2.8758 -0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1600 -2.2769 2.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4265 0.4387 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0285 -0.5588 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1495 1.7516 1.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3172 -1.4655 -2.6249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5749 -2.5557 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4402 2.6442 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5615 0.4591 -0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 9 1 0 0 0 0
2 27 1 0 0 0 0
3 11 2 0 0 0 0
4 14 1 0 0 0 0
4 31 1 0 0 0 0
5 15 1 0 0 0 0
5 32 1 0 0 0 0
6 19 1 0 0 0 0
6 33 1 0 0 0 0
7 22 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 17 2 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
16 21 2 0 0 0 0
16 25 1 0 0 0 0
17 19 1 0 0 0 0
17 26 1 0 0 0 0
18 19 2 0 0 0 0
18 28 1 0 0 0 0
20 22 2 0 0 0 0
20 29 1 0 0 0 0
21 22 1 0 0 0 0
21 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R)-2-(2,4-dihydroxyphenyl)-3,5,7-trihydroxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C15H12O7/c16-6-1-2-8(9(18)3-6)15-14(21)13(20)12-10(19)4-7(17)5-11(12)22-15/h1-5,14-19,21H/t14-,15-/m0/s1
4.3 InChlKey
QIWOFDHUQPJCJF-GJZGRUSLSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1O)O)[C@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)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
