3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
-4.0331 -1.0634 -0.3742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6198 -0.4097 -0.3495 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5343 -1.9838 -0.6882 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3617 -0.0914 -0.4110 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2341 3.5320 0.6755 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8565 3.7849 0.6637 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3977 -0.6171 -0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0139 -0.1746 -0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2108 1.1629 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8121 1.4940 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6159 0.1599 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5812 0.8327 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7311 0.3789 -0.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7195 -0.6753 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6802 1.7281 0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1039 2.0013 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5606 1.6718 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9684 -0.2379 -0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3656 2.3559 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0861 -0.8761 -1.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0243 -1.5069 0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0416 -1.6848 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8565 2.4666 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1457 0.4952 -0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0895 1.8449 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1115 -2.5949 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2657 -3.5864 0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3956 -4.4591 2.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0669 -3.8925 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9029 -0.0552 -1.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5950 1.2048 0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2544 3.0433 0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7208 2.7078 0.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6225 -0.2812 -2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1544 -0.6352 -1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9785 -1.9257 -1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5160 -1.3696 1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9157 -2.5674 0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0898 -1.2944 0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2362 -1.9189 -1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9371 -1.8860 -1.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0093 2.4126 0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9661 -2.4255 1.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4067 -2.4070 -0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9487 4.1063 0.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2794 -4.1969 2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5177 -4.3497 2.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4880 -5.5101 1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9250 -3.2600 -0.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1333 -4.9240 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1567 -3.8113 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3531 0.9252 -1.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1424 -0.2572 -2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6836 -0.8174 -1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 14 1 0 0 0 0
3 44 1 0 0 0 0
4 24 1 0 0 0 0
4 30 1 0 0 0 0
5 19 2 0 0 0 0
6 23 1 0 0 0 0
6 45 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
9 16 2 0 0 0 0
9 17 1 0 0 0 0
10 11 2 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
11 14 1 0 0 0 0
12 17 2 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 22 1 0 0 0 0
18 24 2 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 26 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
25 42 1 0 0 0 0
26 27 2 0 0 0 0
26 43 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7,12-dihydroxy-9-methoxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
4.2 InChl
InChI=1S/C24H24O6/c1-12(2)6-7-14-17(28-5)11-16(25)18-19(26)15-10-13-8-9-24(3,4)30-21(13)20(27)23(15)29-22(14)18/h6,8-11,25,27H,7H2,1-5H3
4.3 InChlKey
OCYZJBDJUYIHMM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=C(C2=C1OC3=C(C2=O)C=C4C=CC(OC4=C3O)(C)C)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
