3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 0 0 0 0 0 0999 V2000
-0.8745 -0.5903 0.6048 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4806 0.4469 0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3005 3.9001 -0.5901 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2317 3.2525 -0.2626 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9619 -2.4771 1.1846 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6470 -1.8828 1.2157 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8223 0.3589 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5233 1.6861 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1533 -0.0630 0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8852 1.0771 0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4462 -0.2147 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1144 2.1084 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1748 0.3862 0.6283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4921 -1.4834 0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2485 1.3837 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1761 0.8412 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5440 2.5953 -0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3784 -1.2091 0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7409 -0.9079 0.9169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6296 0.7235 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8717 2.1676 -0.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5376 -2.3678 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2894 0.5262 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8128 -3.4750 -0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5610 0.1630 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9091 -4.3131 -2.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7986 -3.9630 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4601 1.4366 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1548 -0.0157 -2.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5217 -0.0907 0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8375 -1.8420 1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4849 -1.5286 1.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5907 2.3903 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7392 1.7843 0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1315 0.1858 1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6203 2.9180 -0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2619 -2.0676 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6559 0.7223 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3480 4.0802 -0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7451 -3.0250 1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5253 -1.6523 0.8747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9469 -4.3356 -2.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1958 -5.3390 -1.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6573 -3.9178 -2.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0708 -4.9709 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8154 -4.0252 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6760 -3.3581 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4388 0.9487 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3526 1.8081 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4652 2.2441 0.4894 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9813 0.6854 -2.4779 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5324 -1.0360 -2.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4143 0.1623 -3.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6863 -1.1666 0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4880 0.3783 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2008 0.3173 1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 16 1 0 0 0 0
2 28 1 0 0 0 0
3 17 1 0 0 0 0
3 39 1 0 0 0 0
4 12 2 0 0 0 0
5 18 1 0 0 0 0
5 40 1 0 0 0 0
6 19 1 0 0 0 0
6 41 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 12 1 0 0 0 0
8 17 1 0 0 0 0
9 14 1 0 0 0 0
9 16 2 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 18 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
14 22 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 21 1 0 0 0 0
17 21 2 0 0 0 0
18 19 2 0 0 0 0
20 23 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 25 2 0 0 0 0
23 38 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,5,6-trihydroxy-3-methoxy-4,7-bis(3-methylbut-2-enyl)xanthen-9-one
4.2 InChl
InChI=1S/C24H26O6/c1-12(2)6-8-14-10-16-21(27)19-17(25)11-18(29-5)15(9-7-13(3)4)23(19)30-24(16)22(28)20(14)26/h6-7,10-11,25-26,28H,8-9H2,1-5H3
4.3 InChlKey
RATPZJKZEAONEQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC2=C(C(=C1O)O)OC3=C(C2=O)C(=CC(=C3CC=C(C)C)OC)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
