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
0.7279 -0.7619 -0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3203 2.7796 0.0864 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3598 3.0038 -0.1443 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8297 -0.7059 -2.4665 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5007 -0.3523 2.2625 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0221 -2.7573 0.1436 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5145 -0.8254 -0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0216 0.3859 0.4181 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3833 1.6357 -0.3662 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4918 0.0612 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8629 1.8841 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7004 0.6745 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0848 -0.5781 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3336 0.0014 1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9956 -0.1761 -1.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0937 0.7790 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8684 -1.7323 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3475 -0.4747 -1.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6856 -0.2972 1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2597 -1.6310 0.0842 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8706 -0.3777 0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1927 -0.5352 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1719 0.5389 1.4901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2175 1.5220 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9400 0.1871 2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3458 -0.1432 -1.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5893 1.7448 -0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3899 -2.7084 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0873 3.5191 -0.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9541 -0.2959 0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7813 -0.8966 -2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9778 -0.1607 3.0599 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4369 -3.5339 0.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9412 -0.8230 0.6039 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 29 1 0 0 0 0
3 11 2 0 0 0 0
4 18 1 0 0 0 0
4 31 1 0 0 0 0
5 19 1 0 0 0 0
5 32 1 0 0 0 0
6 20 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 15 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
14 19 1 0 0 0 0
14 25 1 0 0 0 0
15 18 2 0 0 0 0
15 26 1 0 0 0 0
16 21 2 0 0 0 0
16 27 1 0 0 0 0
17 20 2 0 0 0 0
17 28 1 0 0 0 0
18 22 1 0 0 0 0
19 22 2 0 0 0 0
20 21 1 0 0 0 0
21 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C15H12O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,14-18,20-21H/t14-,15+/m0/s1
4.3 InChlKey
VSJCDPYIMBSOKN-LSDHHAIUSA-N
4.4 Canonical SMILES
C1=CC2=C(C=C1O)OC(C(C2=O)O)C3=CC(=C(C(=C3)O)O)O
4.5 lsomeric SMILES
C1=CC2=C(C=C1O)O[C@@H]([C@H](C2=O)O)C3=CC(=C(C(=C3)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
