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
-0.4135 1.2295 -0.4387 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1394 -1.1787 -0.1972 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1340 -3.4866 0.5406 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8356 -1.0245 0.0598 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9772 0.4336 1.8769 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5637 0.1975 -0.3931 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8739 -2.0468 0.2763 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9211 -0.0589 -0.8279 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2793 -1.1562 0.0363 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4280 0.0090 -0.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6982 0.0682 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7913 -2.5544 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9443 1.2349 -0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0834 0.1672 -0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0211 0.1902 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2241 -0.1084 -1.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5678 2.4830 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7226 1.4038 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9548 2.5679 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4102 0.2541 0.6513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6131 -0.0449 -1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2062 0.1363 -0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1678 1.4431 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8683 0.3092 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2190 -1.0128 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0924 0.5446 2.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6412 -0.2075 -1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4153 -0.9678 1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5602 -2.8164 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8683 -2.6461 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3572 0.2875 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7765 -0.2501 -2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9812 3.3953 -0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4227 3.5482 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2214 -0.1380 -2.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6660 2.4053 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4687 -4.3691 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9469 0.3320 0.3697 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9481 0.0974 -1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5154 -0.3742 3.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4542 1.4314 2.9120 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7132 0.6788 3.8821 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 11 1 0 0 0 0
3 12 1 0 0 0 0
3 37 1 0 0 0 0
4 14 1 0 0 0 0
4 25 1 0 0 0 0
5 20 1 0 0 0 0
5 26 1 0 0 0 0
6 22 1 0 0 0 0
6 39 1 0 0 0 0
7 25 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
15 20 1 0 0 0 0
15 31 1 0 0 0 0
16 21 2 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
23 24 2 0 0 0 0
23 36 1 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
4.2 InChl
InChI=1S/C19H16O7/c1-23-14-8-11(2-5-12(14)21)17-15(9-20)25-19-13(24-17)6-3-10-4-7-16(22)26-18(10)19/h2-8,15,17,20-21H,9H2,1H3/t15-,17-/m1/s1
4.3 InChlKey
SPQBUENVXULSQS-NVXWUHKLSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C2C(OC3=C(O2)C=CC4=C3OC(=O)C=C4)CO)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)[C@@H]2[C@H](OC3=C(O2)C=CC4=C3OC(=O)C=C4)CO)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
