3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-3.4936 1.4976 0.0896 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1844 1.0579 0.1410 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5667 -2.9158 -0.1730 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0290 -3.0206 -0.1355 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5443 2.3599 0.2663 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9335 0.9719 0.2089 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8367 0.9701 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5715 -0.7528 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4353 0.6338 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9545 -0.5317 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1602 -0.9732 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0244 0.4099 0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4278 -1.5603 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8970 -1.3446 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5132 1.6190 -1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5254 1.4383 1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1646 1.2141 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0552 -1.8014 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3403 -1.0892 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3303 0.3021 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5387 0.9990 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5486 -1.7901 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7480 0.3034 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7526 -1.0885 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5657 3.0912 -0.9571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9507 -0.9653 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0263 -2.4171 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0645 2.2947 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0065 1.3315 -2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5685 1.3365 -1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4531 2.7122 -1.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0277 1.0201 2.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5813 1.1474 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4657 2.5284 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5733 -2.8736 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6889 -1.6400 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7042 -3.3562 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6624 0.3289 0.1755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5629 4.1582 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6789 2.8656 -1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4722 2.8632 -1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 13 1 0 0 0 0
3 37 1 0 0 0 0
4 18 2 0 0 0 0
5 21 1 0 0 0 0
5 25 1 0 0 0 0
6 23 1 0 0 0 0
6 38 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 17 1 0 0 0 0
10 14 2 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 18 1 0 0 0 0
12 17 2 0 0 0 0
14 27 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 35 1 0 0 0 0
23 24 1 0 0 0 0
24 36 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,9-dihydroxy-10-methoxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one
4.2 InChl
InChI=1S/C19H16O6/c1-19(2)7-6-9-12(25-19)8-13-14(15(9)21)16(22)10-4-5-11(20)18(23-3)17(10)24-13/h4-8,20-21H,1-3H3
4.3 InChlKey
KFGVGGMDMOXJAZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C(=C(C=C4)O)OC)C
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
