3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-4.0099 0.3088 0.3791 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3452 -1.4162 0.8263 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2508 3.0919 -0.7984 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0600 2.0232 -0.5421 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5746 -0.9738 -2.0121 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9946 -0.0861 0.2054 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9512 1.3515 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6718 0.5464 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8194 -0.5050 0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1457 1.7541 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4384 -0.3490 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0912 0.8533 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3555 2.6445 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7577 1.9076 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0418 2.8395 -0.5893 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3867 -1.7982 1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7555 1.6295 1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8754 0.7683 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5546 0.9947 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3693 -0.1796 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6630 -2.7788 -0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7077 -1.2657 0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8408 -0.1570 0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8461 -3.3115 -0.3897 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5252 -0.5794 -0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5567 0.2873 1.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0511 -4.2884 -1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1035 -2.9497 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9197 -0.5576 -0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9512 0.3090 1.3623 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6327 -0.1134 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0340 3.4515 -0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6564 3.7834 -0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6800 -2.2794 1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2447 -1.6043 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5533 2.3612 1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2086 0.7078 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1041 2.0072 2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6674 1.4694 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3080 0.5035 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3474 -0.1569 -0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7848 -3.0894 -0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1939 -2.1749 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7141 3.1135 -0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9775 -0.9269 -1.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0401 0.6209 2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4813 -5.2208 -1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7270 -3.8699 -2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1071 -4.5333 -2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4538 -3.8148 0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0257 -2.1079 1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8896 -2.6834 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5008 0.6566 2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4809 -1.2356 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3110 -0.0607 -0.7120 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 14 1 0 0 0 0
3 44 1 0 0 0 0
4 19 2 0 0 0 0
5 29 1 0 0 0 0
5 54 1 0 0 0 0
6 31 1 0 0 0 0
6 55 1 0 0 0 0
7 13 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 11 1 0 0 0 0
9 16 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 12 2 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
13 15 2 0 0 0 0
13 32 1 0 0 0 0
15 33 1 0 0 0 0
16 21 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
25 45 1 0 0 0 0
26 30 2 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(3,4-dihydroxyphenyl)-5-hydroxy-2,2-dimethyl-10-(3-methylbut-2-enyl)pyrano[3,2-g]chromen-6-one
4.2 InChl
InChI=1S/C25H24O6/c1-13(2)5-7-16-23-15(9-10-25(3,4)31-23)21(28)20-22(29)17(12-30-24(16)20)14-6-8-18(26)19(27)11-14/h5-6,8-12,26-28H,7H2,1-4H3
4.3 InChlKey
PSEBCAMYGWGJMH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C2C(=C(C3=C1OC=C(C3=O)C4=CC(=C(C=C4)O)O)O)C=CC(O2)(C)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
