3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
0.0355 -0.8464 0.0977 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9320 2.7060 0.1860 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7410 2.8761 -0.1779 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0875 1.8062 -0.1967 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2711 -2.9497 0.1002 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6316 -0.7499 -2.1376 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2086 -0.7841 0.1505 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6665 0.3287 0.5330 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2720 1.5500 -0.2994 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0353 0.5420 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2195 1.7674 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1503 0.0311 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3955 -0.6948 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4304 0.6153 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1549 -1.8653 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1841 -0.5573 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7198 -0.2248 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9382 0.0137 1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5478 -1.7954 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0840 -0.4990 -0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3025 -0.2602 1.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6782 -0.4930 -0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8755 -0.5166 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4196 0.5009 1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4934 1.4270 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6555 -2.8288 0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1124 -0.2251 -1.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5064 0.2115 2.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7149 3.4409 -0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9075 -0.2710 2.3812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0534 0.3666 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1435 -1.3757 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0221 -0.4117 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4631 2.5464 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6613 -3.7051 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5823 -0.9192 -2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5933 -0.7534 1.0433 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 14 1 0 0 0 0
4 34 1 0 0 0 0
5 19 1 0 0 0 0
5 35 1 0 0 0 0
6 20 1 0 0 0 0
6 36 1 0 0 0 0
7 23 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
15 19 2 0 0 0 0
15 26 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
17 20 1 0 0 0 0
17 27 1 0 0 0 0
18 21 2 0 0 0 0
18 28 1 0 0 0 0
20 23 2 0 0 0 0
21 23 1 0 0 0 0
21 30 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-6-methyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C16H14O7/c1-6-9(18)5-11-12(13(6)20)14(21)15(22)16(23-11)7-2-3-8(17)10(19)4-7/h2-5,15-20,22H,1H3/t15-,16+/m0/s1
4.3 InChlKey
KPCWWZLBHGSXPW-JKSUJKDBSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1O)OC(C(C2=O)O)C3=CC(=C(C=C3)O)O)O
4.5 lsomeric SMILES
CC1=C(C2=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
