3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
-0.7428 -2.6058 -0.5387 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3261 0.8170 1.0461 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8041 1.6458 0.5899 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2455 1.2226 0.8170 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9013 -3.4907 -0.1732 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2302 0.5927 -0.1088 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7425 -0.8414 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7192 -0.4448 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5019 -2.1333 -0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8166 -1.7598 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3947 0.0799 0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0393 -0.4329 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8591 0.3565 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5670 -3.0245 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0992 -1.3277 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0643 -2.2785 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8638 -2.6210 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1028 -0.1673 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2056 -1.4823 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2253 1.6034 0.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9097 3.0542 0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5839 3.9623 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6064 2.6575 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2006 -3.0135 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9358 0.5522 1.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3034 5.3903 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4630 3.6891 -1.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3885 -4.0334 -0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0872 -0.9748 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1555 -3.3014 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1726 -1.8939 -0.9347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1907 1.3003 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2444 1.4254 0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9646 3.3897 1.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3531 3.5897 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5292 2.8110 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7906 2.4008 -1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5097 -2.1829 -0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2681 -2.7634 1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9035 -3.8338 -0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2908 -0.4626 1.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2987 0.9010 1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8009 1.2165 1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4015 5.5576 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2836 5.6674 -0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0026 6.0647 -0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1794 4.3041 -2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6453 2.6491 -2.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4547 3.9416 -2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 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 23 1 0 0 0 0
4 11 2 0 0 0 0
5 17 1 0 0 0 0
5 24 1 0 0 0 0
6 18 1 0 0 0 0
6 25 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 16 1 0 0 0 0
12 15 2 0 0 0 0
13 18 2 0 0 0 0
14 17 2 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 19 2 0 0 0 0
16 30 1 0 0 0 0
18 19 1 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 22 2 0 0 0 0
21 34 1 0 0 0 0
22 26 1 0 0 0 0
22 27 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,2,6-trimethoxy-8-(3-methylbut-2-enoxy)xanthen-9-one
4.2 InChl
InChI=1S/C21H22O6/c1-12(2)8-9-26-16-10-13(23-3)11-17-18(16)20(22)19-14(27-17)6-7-15(24-4)21(19)25-5/h6-8,10-11H,9H2,1-5H3
4.3 InChlKey
CRWAZNJFMFXFBG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCOC1=CC(=CC2=C1C(=O)C3=C(O2)C=CC(=C3OC)OC)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
