3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
1.3758 -1.1348 1.5495 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7674 -2.4466 0.3537 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6579 -0.4442 0.4548 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9408 2.1612 -0.1015 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3707 1.3179 0.8707 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3182 2.7575 -0.7606 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0286 -1.9481 -0.3156 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1222 -1.7340 -1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5705 -2.2177 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0897 -0.8551 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2515 -0.9366 -0.7177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3190 -0.6923 0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4097 -1.1596 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7275 0.4623 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2634 -0.4381 -1.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3592 0.0746 1.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3674 -0.1468 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6853 1.4751 -0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3101 0.3145 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3553 0.5742 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0052 1.1705 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5356 -0.7741 -0.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1187 2.8202 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3544 1.7999 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5413 -2.8596 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7596 -1.2673 -2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5346 -2.7147 -1.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2194 -2.3833 1.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1851 -3.1276 1.0583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2846 0.7388 -0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2355 -0.6284 -2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3970 0.2784 2.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0518 0.6692 -1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7054 -2.4607 0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3682 2.7804 -0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5130 -1.0247 -0.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1627 -1.6399 -1.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6546 0.0803 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8944 3.5813 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1921 3.3122 1.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4430 2.1098 1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9201 2.4889 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8989 0.9772 -0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0845 2.3714 0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 34 1 0 0 0 0
3 17 1 0 0 0 0
3 22 1 0 0 0 0
4 21 1 0 0 0 0
4 23 1 0 0 0 0
5 20 1 0 0 0 0
5 24 1 0 0 0 0
6 18 1 0 0 0 0
6 35 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
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 17 2 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
15 19 2 0 0 0 0
15 31 1 0 0 0 0
16 20 2 0 0 0 0
16 32 1 0 0 0 0
17 21 1 0 0 0 0
18 21 2 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3-dimethoxy-5-[(3R)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]benzene-1,4-diol
4.2 InChl
InChI=1S/C18H20O6/c1-21-12-5-4-10-6-11(9-24-15(10)7-12)13-8-14(19)17(22-2)18(23-3)16(13)20/h4-5,7-8,11,19-20H,6,9H2,1-3H3/t11-/m0/s1
4.3 InChlKey
RRVWIPPRKMQDAO-NSHDSACASA-N
4.4 Canonical SMILES
COC1=CC2=C(CC(CO2)C3=CC(=C(C(=C3O)OC)OC)O)C=C1
4.5 lsomeric SMILES
COC1=CC2=C(C[C@@H](CO2)C3=CC(=C(C(=C3O)OC)OC)O)C=C1
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
