3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
0.1598 0.5552 -0.3213 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3520 -1.2804 1.8382 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2328 -1.9083 0.5818 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6085 1.6246 1.1039 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0598 0.2984 -0.2900 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3521 2.7560 -0.3521 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5309 -0.6903 -0.5107 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0994 -1.7488 0.5129 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3938 -2.0285 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1659 -0.7517 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0288 -0.4502 -0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5182 0.4456 -0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5615 -0.7580 0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5534 0.5364 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8749 -1.2241 -1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2515 1.6245 -0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9212 0.7177 0.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2936 0.4172 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6384 1.6085 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7500 -0.0395 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2566 -1.0200 -1.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9627 1.3536 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6633 -2.7060 -0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7674 2.6681 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2788 -1.0360 -1.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6556 -2.6854 0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5488 -2.6643 -0.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7617 -2.5547 1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9244 1.1420 1.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4612 -1.9925 -1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7427 2.5551 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3116 -1.3190 1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3697 0.3408 0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9131 -1.6151 -1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3883 2.2687 0.2607 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5501 1.0705 1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0909 -3.6315 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4365 -2.1797 -1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8271 -2.9612 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2170 2.0161 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0417 2.3734 0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1733 3.6721 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 32 1 0 0 0 0
3 13 1 0 0 0 0
3 23 1 0 0 0 0
4 17 1 0 0 0 0
4 22 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
6 19 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 18 2 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
15 21 2 0 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
16 31 1 0 0 0 0
17 20 2 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
20 21 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 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
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2-(1,3-benzodioxol-5-yl)-5,7-dimethoxy-3,4-dihydro-2H-chromen-3-ol
4.2 InChl
InChI=1S/C18H18O6/c1-20-11-6-15(21-2)12-8-13(19)18(24-16(12)7-11)10-3-4-14-17(5-10)23-9-22-14/h3-7,13,18-19H,8-9H2,1-2H3/t13-,18-/m1/s1
4.3 InChlKey
MMKQEVQTCAAXTI-FZKQIMNGSA-N
4.4 Canonical SMILES
COC1=CC2=C(CC(C(O2)C3=CC4=C(C=C3)OCO4)O)C(=C1)OC
4.5 lsomeric SMILES
COC1=CC2=C(C[C@H]([C@H](O2)C3=CC4=C(C=C3)OCO4)O)C(=C1)OC
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
