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
-3.9407 -0.2985 0.0081 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7275 0.9137 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7261 -3.7191 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7990 -3.0279 -0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5840 2.8686 0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2810 2.2614 -0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3581 1.0813 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5887 0.3625 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6069 -0.5980 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2459 -0.0604 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2486 2.1022 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0524 -1.4265 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9553 1.7738 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2355 1.2783 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2060 1.2644 -1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2961 -1.9608 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9678 -2.3787 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4609 -1.8532 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4734 -0.7895 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0459 0.5358 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9890 1.5658 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8366 -1.0967 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3516 1.2652 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7744 -0.0641 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5210 3.1549 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1901 2.5404 0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6636 2.2858 1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0583 0.5538 1.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6581 1.1079 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6073 1.0841 -2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0284 0.5398 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6325 2.2714 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1020 -2.6918 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1853 -2.1255 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8347 -0.3022 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5703 -4.2019 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2862 3.4275 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8863 3.0749 -0.3579 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 10 1 0 0 0 0
2 20 1 0 0 0 0
3 17 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 23 1 0 0 0 0
6 38 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 16 1 0 0 0 0
10 12 2 0 0 0 0
11 13 2 0 0 0 0
11 25 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 33 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 34 1 0 0 0 0
23 24 1 0 0 0 0
24 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6,10,11-trihydroxy-3,3-dimethylpyrano[2,3-c]xanthen-7-one
4.2 InChl
InChI=1S/C18H14O6/c1-18(2)6-5-8-12(24-18)7-11(20)13-14(21)9-3-4-10(19)15(22)17(9)23-16(8)13/h3-7,19-20,22H,1-2H3
4.3 InChlKey
FSTNFJKGRSHPBO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C(O1)C=C(C3=C2OC4=C(C3=O)C=CC(=C4O)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
