3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
-3.5813 1.0764 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1074 1.3824 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3260 2.5272 0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5450 -2.6850 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1639 -2.3968 -0.0015 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8001 2.0602 -0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8246 0.3426 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4002 0.3894 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3161 -1.0047 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7043 -1.1630 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0998 -0.8410 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0159 0.5495 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2369 1.1649 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5318 -1.8004 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0595 -1.6229 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5883 0.7881 1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5857 0.7888 -1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4305 -1.4683 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5872 -0.5598 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3581 0.8157 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8910 -1.0624 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4415 1.6967 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9693 -0.1773 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7453 1.1996 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6195 -1.7501 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4742 -2.8823 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9914 -2.7084 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7009 1.8785 1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0380 0.5177 2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5857 0.3381 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6983 1.8792 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5830 0.3389 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0335 0.5189 -2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2642 2.7697 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9872 -0.5596 -0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4249 2.8941 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3420 -2.9111 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4630 2.9725 -0.0020 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 12 1 0 0 0 0
2 20 1 0 0 0 0
3 13 1 0 0 0 0
3 36 1 0 0 0 0
4 18 2 0 0 0 0
5 21 1 0 0 0 0
5 37 1 0 0 0 0
6 24 1 0 0 0 0
6 38 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 14 1 0 0 0 0
9 15 2 0 0 0 0
10 14 2 0 0 0 0
10 25 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 34 1 0 0 0 0
23 24 2 0 0 0 0
23 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7,9,12-trihydroxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one
4.2 InChl
InChI=1S/C18H14O6/c1-18(2)4-3-8-5-10-14(21)13-11(20)6-9(19)7-12(13)23-17(10)15(22)16(8)24-18/h3-7,19-20,22H,1-2H3
4.3 InChlKey
WBKWHYDUDXOZIU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=CC3=C(C(=C2O1)O)OC4=CC(=CC(=C4C3=O)O)O)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
