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
-0.9419 1.3085 0.1145 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0417 -1.0903 -0.0547 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0352 -3.5292 0.6029 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1718 -2.1476 0.6863 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5491 1.6944 0.6354 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9933 3.9383 0.2456 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6919 1.3996 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9660 0.1075 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5770 0.0926 0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9160 -1.1204 0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2399 1.2681 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5308 2.3024 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6857 -1.0870 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2087 0.2004 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5473 -1.1117 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2071 2.1066 -1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4242 1.3365 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 -2.3190 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5957 0.3092 0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0198 -2.2976 0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4896 -0.8723 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0313 2.5922 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1964 1.5664 0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4160 2.7060 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7333 1.5559 -2.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9780 -1.4746 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6957 -2.3558 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2502 -1.6397 -0.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6682 -2.2507 -2.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3947 -1.1889 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7626 0.9132 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6657 2.2682 -0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5179 0.7008 -1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8480 1.7686 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1454 3.2072 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5058 2.6467 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2802 3.1938 -1.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5216 -3.2585 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3120 -0.5578 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0550 -1.6421 1.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4195 3.4783 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4348 2.1858 -3.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6438 0.4834 -2.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1944 -1.8285 -1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0752 -3.4252 0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3886 -3.0117 -0.8126 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7674 -2.1697 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5716 -2.8263 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9828 0.9563 0.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3002 4.6063 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8020 -2.5360 -2.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2625 -1.5383 -2.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2672 -3.1506 -2.0478 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1599 -1.0653 1.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1943 -1.9389 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8102 -0.2506 -0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 27 1 0 0 0 0
3 18 1 0 0 0 0
3 45 1 0 0 0 0
4 15 2 0 0 0 0
5 23 1 0 0 0 0
5 49 1 0 0 0 0
6 24 1 0 0 0 0
6 50 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 10 2 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
16 25 2 0 0 0 0
16 37 1 0 0 0 0
17 22 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
20 38 1 0 0 0 0
21 26 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 30 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
2,3,8-trihydroxy-6-methoxy-5-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)xanthen-9-one
4.2 InChl
InChI=1S/C24H26O6/c1-7-24(4,5)20-17(29-6)10-14(25)19-22(28)18-13(9-8-12(2)3)21(27)15(26)11-16(18)30-23(19)20/h7-8,10-11,25-27H,1,9H2,2-6H3
4.3 InChlKey
UIIGEZZURHDEDK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C(=C(C=C3O)OC)C(C)(C)C=C)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
