3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
0.9103 -1.2640 0.7973 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6375 2.0544 1.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7268 2.6830 -0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1742 2.0546 -0.6087 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3451 -2.5329 -0.2953 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9458 -1.1399 0.0719 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0469 1.0105 0.4706 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6799 0.7103 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1556 -0.2037 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4511 1.5024 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4924 0.4550 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0809 0.2180 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1584 -0.8693 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7881 0.7799 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1159 -1.8747 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1358 1.1272 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3248 -1.1474 -0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7455 -0.2277 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4092 -1.5525 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4347 0.6712 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6238 -1.6035 -0.2238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6787 -0.6942 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9777 -0.1566 0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7286 1.6143 -1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1334 -0.0237 -1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6344 0.0769 2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8218 -0.5914 1.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7191 2.8099 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8520 -2.9065 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9596 2.1935 -0.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5161 -1.8697 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7561 0.0176 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2070 1.4312 -0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8079 -2.6685 -0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4402 2.6724 -0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9419 -3.3867 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8292 0.5253 0.9834 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0874 0.3770 -0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9186 -0.6871 0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 7 1 0 0 0 0
2 28 1 0 0 0 0
3 10 2 0 0 0 0
4 14 1 0 0 0 0
4 35 1 0 0 0 0
5 19 1 0 0 0 0
5 36 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 29 1 0 0 0 0
16 20 1 0 0 0 0
16 30 1 0 0 0 0
17 21 2 0 0 0 0
17 31 1 0 0 0 0
18 19 2 0 0 0 0
18 32 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
21 34 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-3,5,7-trihydroxy-3-[(4-methoxyphenyl)methyl]-2H-chromen-4-one
4.2 InChl
InChI=1S/C17H16O6/c1-22-12-4-2-10(3-5-12)8-17(21)9-23-14-7-11(18)6-13(19)15(14)16(17)20/h2-7,18-19,21H,8-9H2,1H3/t17-/m1/s1
4.3 InChlKey
BLSFQQNRFOVLGQ-QGZVFWFLSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CC2(COC3=CC(=CC(=C3C2=O)O)O)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)C[C@]2(COC3=CC(=CC(=C3C2=O)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
