3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
1.5594 -1.4575 -0.1912 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9853 -2.6270 0.4926 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4028 -3.3065 -0.1672 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8047 2.4517 0.7525 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3431 3.0324 0.3478 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0404 -2.3061 -0.8670 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0233 0.2775 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3275 -0.3519 0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2964 -1.0392 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3339 0.6271 0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3904 0.8206 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0454 1.2882 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7254 0.0308 1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5697 -0.5279 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0129 -1.6705 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7026 -2.0148 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4692 1.7077 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8383 -0.9934 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6396 0.1089 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7340 1.2367 -0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9186 -0.1113 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8712 1.1670 -0.8189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1858 2.4825 -0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7993 1.1750 -2.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5766 1.6525 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1425 -0.6725 1.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7329 0.9759 1.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1728 -0.8126 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5825 1.9149 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9110 -0.4610 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8332 -2.2888 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2178 -3.8348 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6504 2.5495 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9275 3.2894 -0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4714 2.6925 -1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2650 0.1958 -2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2521 1.4310 -2.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5998 1.9071 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4245 3.2436 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9786 -2.4407 -1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 15 1 0 0 0 0
2 31 1 0 0 0 0
3 16 1 0 0 0 0
3 32 1 0 0 0 0
4 12 2 0 0 0 0
5 17 1 0 0 0 0
5 39 1 0 0 0 0
6 18 1 0 0 0 0
6 40 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
13 19 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 18 2 0 0 0 0
15 16 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 28 1 0 0 0 0
20 21 2 0 0 0 0
20 29 1 0 0 0 0
21 30 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,4,5,6-tetrahydroxy-7-(3-methylbut-2-enyl)xanthen-9-one
4.2 InChl
InChI=1S/C18H16O6/c1-8(2)3-4-9-7-10-15(22)13-11(19)5-6-12(20)18(13)24-17(10)16(23)14(9)21/h3,5-7,19-21,23H,4H2,1-2H3
4.3 InChlKey
FPOOJYQXDQYQKU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC2=C(C(=C1O)O)OC3=C(C=CC(=C3C2=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
