3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
-4.8940 -1.0136 0.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3483 -2.1972 0.3165 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6037 2.4247 -0.4435 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8579 1.6390 -0.4356 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0740 -1.2265 -0.1600 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1195 -3.7647 0.3461 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9511 -0.1011 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6333 1.3359 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3248 1.8265 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2662 0.7718 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6069 -0.5657 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2238 -0.2103 -1.5206 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1950 -0.5891 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9162 1.1207 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9242 0.1431 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6081 -1.5366 0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2647 -1.1829 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4640 -0.6067 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4975 0.4929 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8363 -0.3722 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9839 -1.8907 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4121 0.9821 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7300 -1.4343 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8833 -2.9497 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4896 1.8894 0.7804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2547 -2.7207 0.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0429 3.2691 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3404 4.0912 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6398 -1.3515 -1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1342 3.7269 1.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5336 1.3593 1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4466 2.0226 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0274 2.7448 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4595 2.0714 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4902 -1.2389 -1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0412 0.4502 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3393 0.0359 -2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0201 -0.5822 1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0696 0.0339 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4334 -1.6257 0.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8795 -2.5718 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8842 1.4485 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4300 0.9129 -0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5095 -3.9512 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1095 1.3845 1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5096 2.0063 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6466 2.5413 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4632 3.6533 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2715 4.1593 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7297 5.1144 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6123 -4.5765 0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6074 -0.8422 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8012 -2.4090 -1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0031 -0.9027 -2.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6498 3.1280 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5380 4.7116 0.9251 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 17 1 0 0 0 0
2 21 1 0 0 0 0
3 14 1 0 0 0 0
3 47 1 0 0 0 0
4 19 2 0 0 0 0
5 23 1 0 0 0 0
5 29 1 0 0 0 0
6 26 1 0 0 0 0
6 51 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 16 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 2 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 17 2 0 0 0 0
16 41 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 26 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
27 28 1 0 0 0 0
27 30 2 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 52 1 0 0 0 0
29 53 1 0 0 0 0
29 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
5,9-dihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-3-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
4.2 InChl
InChI=1S/C24H26O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h10-11,25-26H,1,6-9H2,2-5H3
4.3 InChlKey
KZHWRPXYUQAXDT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(CC4)(C)C)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
