3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 0 0 0 0 0 0999 V2000
-1.2483 1.1003 0.0668 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7728 -2.0866 -0.0505 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3466 -3.6516 0.5736 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5325 -1.8482 0.6266 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0540 2.6015 0.5196 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0685 4.4787 0.1411 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9614 0.6261 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9851 -0.4891 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6210 -0.2193 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7243 -1.2706 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4519 0.1798 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9760 1.5516 1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0867 0.4565 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4450 -1.8051 0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7080 -0.9626 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0847 1.4074 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6437 1.4081 -1.4871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4237 0.8469 0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1801 -2.5900 0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5440 -2.8532 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5425 -0.1264 0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4217 2.7603 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7543 2.1998 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7555 3.1549 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3401 2.7054 -1.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1289 -0.6221 -0.6008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6743 -1.8263 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2429 -2.2567 -2.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7622 -2.8695 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8822 -0.2706 0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0749 1.0708 -0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6158 -0.4372 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2052 0.9681 1.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7464 2.3281 0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0306 2.0671 1.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6700 0.8168 -2.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8996 -3.8797 0.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3594 0.3584 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2701 -0.9081 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3593 3.5023 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1367 3.1159 -2.6061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2843 3.3825 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1216 0.0931 -1.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9022 -3.0481 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5729 -3.3534 0.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6346 1.9593 0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2521 4.9903 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1405 -1.4722 -2.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3079 -2.4897 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7211 -3.1461 -2.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6283 -2.4813 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0158 -3.6519 0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7531 -3.3381 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 44 1 0 0 0 0
3 19 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 46 1 0 0 0 0
6 24 1 0 0 0 0
6 47 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 17 1 0 0 0 0
8 9 1 0 0 0 0
8 14 2 0 0 0 0
9 10 2 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 20 1 0 0 0 0
16 22 1 0 0 0 0
17 25 2 0 0 0 0
17 36 1 0 0 0 0
18 21 1 0 0 0 0
18 23 2 0 0 0 0
19 20 2 0 0 0 0
20 37 1 0 0 0 0
21 26 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 27 2 0 0 0 0
26 43 1 0 0 0 0
27 28 1 0 0 0 0
27 29 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
4. 国际命名与标识
4.1 IUPAC Name
2,3,6,8-tetrahydroxy-5-(2-methylbut-3-en-2-yl)-1-(3-methylbut-2-enyl)xanthen-9-one
4.2 InChl
InChI=1S/C23H24O6/c1-6-23(4,5)19-14(25)9-13(24)18-21(28)17-12(8-7-11(2)3)20(27)15(26)10-16(17)29-22(18)19/h6-7,9-10,24-27H,1,8H2,2-5H3
4.3 InChlKey
FUEJTEBWTNXAPG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C(=C(C=C3O)O)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
