3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
0.6512 0.7748 0.0444 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0287 -0.0524 0.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0872 -3.7639 -0.0394 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4922 -3.2277 -0.0808 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6205 2.6180 0.0566 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2763 1.8557 -0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9062 1.8267 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6651 0.3506 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3627 -0.1513 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3358 2.5575 1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1963 2.5129 -1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1556 -1.5298 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7512 -0.5253 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4189 2.1377 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2400 -2.4110 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5387 -1.9034 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2249 -2.0358 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2965 -1.0282 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9467 0.3211 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9479 1.2945 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6393 -1.4129 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2574 2.3319 -0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2904 0.9152 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6351 -0.4360 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0773 -1.0188 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2457 2.5098 1.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6112 3.6196 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7259 2.1042 2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1188 2.6368 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5891 3.5280 -1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3800 1.9634 -2.0172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8579 2.2281 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3466 -2.6273 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9278 -2.4596 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3035 2.5557 -0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9221 2.2688 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6796 -0.7347 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9594 -4.1934 -0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0468 -1.6521 1.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0882 -1.6010 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0228 -0.4673 0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6582 2.6938 0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8601 2.7347 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 13 1 0 0 0 0
2 25 1 0 0 0 0
3 15 1 0 0 0 0
3 38 1 0 0 0 0
4 17 2 0 0 0 0
5 20 1 0 0 0 0
5 42 1 0 0 0 0
6 23 1 0 0 0 0
6 43 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 12 2 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 16 1 0 0 0 0
14 22 2 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
24 37 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,5,6-trihydroxy-3-methoxy-4-(2-methylbut-3-en-2-yl)xanthen-9-one
4.2 InChl
InChI=1S/C19H18O6/c1-5-19(2,3)14-12(24-4)8-11(21)13-15(22)9-6-7-10(20)16(23)17(9)25-18(13)14/h5-8,20-21,23H,1H2,2-4H3
4.3 InChlKey
PELOBHLTYBBGDO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C=C)C1=C(C=C(C2=C1OC3=C(C2=O)C=CC(=C3O)O)O)OC
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
