3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-2.4981 0.3125 1.6908 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9712 0.4233 0.2443 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9179 -3.1553 -1.2643 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5060 -2.9348 -2.0644 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6268 -1.4363 0.8417 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7818 2.7435 0.0678 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8144 -0.2762 1.7605 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7921 0.7990 1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5323 -0.2972 0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0187 -1.5372 0.9546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7451 -1.4685 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0900 -0.4303 -0.0419 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5545 -1.3955 -0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0750 -0.5755 3.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7704 -0.2368 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9224 -1.1184 -1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5385 1.1432 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0533 -2.1006 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6974 -2.0179 -0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2786 0.3209 0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6517 -1.9278 -1.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3513 0.4066 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4933 2.2031 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5580 -0.1387 0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2989 1.7378 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6775 2.0293 -1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7108 0.6463 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4515 2.5227 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6575 1.9770 0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5884 3.1369 -1.7282 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1823 0.6447 -1.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8293 0.4636 1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6699 1.7099 1.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0006 -2.0039 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1164 -1.1654 0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9453 0.3265 3.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0855 -0.9634 3.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3561 -1.3105 3.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7652 -1.7882 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8438 -0.3928 -2.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5902 0.2683 -0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5258 1.5441 -0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2429 -3.0059 -0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1181 1.2319 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1773 3.2250 -0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3764 2.1846 -0.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0827 -3.5286 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6476 0.2151 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4047 3.5578 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5569 3.0638 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1666 4.1217 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7512 3.0827 -2.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1241 0.4552 -2.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6499 -0.1568 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2317 0.5565 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9038 -1.9551 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5222 2.2066 0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 12 1 0 0 0 0
2 15 1 0 0 0 0
3 19 1 0 0 0 0
3 47 1 0 0 0 0
4 21 2 0 0 0 0
5 24 1 0 0 0 0
5 56 1 0 0 0 0
6 29 1 0 0 0 0
6 57 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
8 17 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 20 2 0 0 0 0
10 18 2 0 0 0 0
10 34 1 0 0 0 0
11 18 1 0 0 0 0
11 19 2 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
12 35 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 23 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
20 44 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 26 2 0 0 0 0
23 45 1 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 46 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(2,4-dihydroxyphenyl)-5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
4.2 InChl
InChI=1S/C25H26O6/c1-14(2)5-4-9-25(3)10-8-17-21(31-25)13-22-23(24(17)29)19(28)12-20(30-22)16-7-6-15(26)11-18(16)27/h5-8,10-11,13,20,26-27,29H,4,9,12H2,1-3H3
4.3 InChlKey
FBVQKNJIYRJQBU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCCC1(C=CC2=C(C3=C(C=C2O1)OC(CC3=O)C4=C(C=C(C=C4)O)O)O)C)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
