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
0.9060 0.6640 -0.4976 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8054 -2.2549 0.6285 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5226 2.3319 -0.4680 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3221 -3.0860 0.5849 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4417 -0.7332 -0.6108 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7130 -3.2962 0.1189 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6387 -0.1661 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1684 0.0254 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9208 -0.8515 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2916 -1.0443 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0773 -1.6274 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1268 0.7023 1.4885 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4257 0.3988 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6781 1.2780 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8065 -0.3590 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4491 -1.6560 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4163 0.1485 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0277 -1.9605 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3083 1.4656 -0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1502 -0.0482 -0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5501 1.3384 -0.9438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4244 -2.6454 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1276 -1.0327 -0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7652 -2.3286 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3645 1.0729 -1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8447 2.2216 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2185 3.3566 0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5654 4.1917 1.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0766 3.8945 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7271 -1.9563 1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1744 -1.6577 0.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8602 -2.3576 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5627 0.4511 2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1870 0.5236 1.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0119 1.7785 1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1489 -0.4666 -1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9231 2.4401 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4369 1.3230 -1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7909 1.7442 -1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1479 -3.6567 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1005 -2.9131 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8236 1.1783 -2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7046 1.7377 -0.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0043 3.1150 -0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6733 1.8914 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6115 0.2055 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2799 -4.1282 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3906 3.7530 2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8689 5.1974 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7029 4.2742 2.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9480 3.4518 -1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1375 3.7710 0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2229 4.9672 -0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 41 1 0 0 0 0
3 14 1 0 0 0 0
3 44 1 0 0 0 0
4 18 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 10 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
9 18 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 19 1 0 0 0 0
14 19 2 0 0 0 0
15 16 1 0 0 0 0
15 20 2 0 0 0 0
16 18 1 0 0 0 0
16 22 2 0 0 0 0
17 25 2 0 0 0 0
17 36 1 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 23 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 1 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 27 2 0 0 0 0
26 45 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
1,3,6,7-tetrahydroxy-2-(2-methylbut-3-en-2-yl)-5-(3-methylbut-2-enyl)xanthen-9-one
4.2 InChl
InChI=1S/C23H24O6/c1-6-23(4,5)18-14(24)10-16-17(21(18)28)20(27)13-9-15(25)19(26)12(22(13)29-16)8-7-11(2)3/h6-7,9-10,24-26,28H,1,8H2,2-5H3
4.3 InChlKey
LVKPSBFBKBJJOB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=CC(=C1O)O)C(=O)C3=C(O2)C=C(C(=C3O)C(C)(C)C=C)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
