3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-2.7959 2.2583 -0.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7960 2.2583 0.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1943 -0.5324 1.7193 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1943 -0.5324 -1.7193 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9811 -2.2501 0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9812 -2.2501 -0.0064 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7411 0.9100 -0.1831 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7410 0.9100 0.1831 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4753 -0.3349 0.3349 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4753 -0.3349 -0.3349 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4420 2.1532 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4420 2.1532 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9604 -0.1704 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9604 -0.1703 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5258 1.0989 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5257 1.0989 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7999 -1.2938 0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7999 -1.2938 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9043 1.2359 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9043 1.2359 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1766 -1.1527 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1767 -1.1528 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7281 0.1114 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7281 0.1113 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3793 -2.0333 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3792 -2.0333 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8558 0.9360 -1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8558 0.9360 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1387 -1.2226 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1387 -1.2226 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4342 2.1773 1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9792 3.0784 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4342 2.1772 -1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9792 3.0784 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7618 -1.2506 2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7617 -1.2508 -2.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3772 -2.2850 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3772 -2.2850 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3426 2.2186 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3426 2.2187 0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7873 0.2931 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7873 0.2931 0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8669 -3.0127 -0.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5941 -1.6149 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8033 -1.4277 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8668 -3.0127 0.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5940 -1.6149 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8034 -1.4277 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 9 1 0 0 0 0
3 35 1 0 0 0 0
4 10 1 0 0 0 0
4 36 1 0 0 0 0
5 21 1 0 0 0 0
5 25 1 0 0 0 0
6 22 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4R)-3-[(3R,4R)-4-hydroxy-6-methoxy-3,4-dihydro-2H-chromen-3-yl]-6-methoxy-3,4-dihydro-2H-chromen-4-ol
4.2 InChl
InChI=1S/C20H22O6/c1-23-11-3-5-17-13(7-11)19(21)15(9-25-17)16-10-26-18-6-4-12(24-2)8-14(18)20(16)22/h3-8,15-16,19-22H,9-10H2,1-2H3/t15-,16-,19-,20-/m0/s1
4.3 InChlKey
ANVSINVPZBSBDR-FVCZOJIISA-N
4.4 Canonical SMILES
COC1=CC2=C(C=C1)OC[C@H]([C@H]2O)[C@@H]3COC4=C([C@@H]3O)C=C(C=C4)OC
4.5 lsomeric SMILES
-
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
