3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 0 0 0 0 0 0999 V2000
-4.0929 0.2099 -0.3963 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2415 -1.6775 -0.5727 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2690 3.0671 0.2351 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0201 2.0476 0.1403 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2924 -2.6633 -0.6697 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8790 -0.0796 -0.0132 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0045 1.3123 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7483 0.4330 -0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1847 1.6878 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9256 -0.6798 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5419 -0.5229 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0512 0.7117 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7883 1.8229 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3687 2.6619 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0482 2.8446 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5169 -2.0294 -0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8754 0.9450 1.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8733 1.3783 -1.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5121 0.7857 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2642 -0.3204 -0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1165 -2.6488 0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6282 -1.6427 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7362 -0.2587 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3867 -3.0522 0.7000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0689 3.4326 1.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4762 -0.0209 -1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3885 -0.4368 1.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9194 -3.6643 1.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4103 -2.8971 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8684 0.0391 -1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7806 -0.3769 1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5206 -0.1388 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4803 -0.2697 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0231 3.5217 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6421 3.8355 0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2120 -1.9503 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7622 -2.7330 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2639 0.8382 1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6478 1.6974 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3688 -0.0217 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6530 2.1441 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2617 1.5968 -2.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3566 0.4129 -1.6545 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4168 -2.7924 1.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9895 2.0074 0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6252 4.2773 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3565 2.6112 2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0136 3.7482 2.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9821 0.1198 -2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8242 -0.6229 1.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7110 -3.0385 2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3278 -4.6599 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1353 -3.7706 2.7212 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6330 -3.8751 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3418 -2.5001 0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1384 -2.2176 -1.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4396 0.2249 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2224 -0.5238 2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5637 -0.1902 1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2806 -1.2721 1.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1884 0.5181 1.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 11 1 0 0 0 0
2 22 1 0 0 0 0
3 13 1 0 0 0 0
3 25 1 0 0 0 0
4 19 1 0 0 0 0
4 45 1 0 0 0 0
5 22 2 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
10 11 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 19 1 0 0 0 0
14 15 2 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 21 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 2 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 44 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 30 1 0 0 0 0
26 49 1 0 0 0 0
27 31 2 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 32 2 0 0 0 0
30 57 1 0 0 0 0
31 32 1 0 0 0 0
31 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-5-methoxy-7-(4-methoxyphenyl)-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-8-one
4.2 InChl
InChI=1S/C27H28O6/c1-15(2)7-12-18-23-19(13-14-27(3,4)33-23)24(31-6)21-22(28)20(26(29)32-25(18)21)16-8-10-17(30-5)11-9-16/h7-11,13-14,28H,12H2,1-6H3
4.3 InChlKey
CCYKXDPVYWRNMH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C3=C1OC(C=C3)(C)C)OC)C(=C(C(=O)O2)C4=CC=C(C=C4)OC)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
