3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
-3.4543 -1.3169 0.2493 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3824 4.0271 0.4848 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 -2.1569 -0.3062 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4223 2.2509 0.7339 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1085 1.7649 0.4052 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3441 1.0172 -0.1353 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0553 1.3437 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9076 0.4230 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6064 1.9819 -0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8090 2.9245 -0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1433 -0.9306 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7938 -2.6930 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0780 -1.7982 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 0.9243 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2327 -1.2887 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4611 0.0659 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6323 -3.6140 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3629 -3.2029 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2697 3.4774 -1.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9771 2.2331 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5570 -3.1957 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7308 -2.6794 -1.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8415 0.5869 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9216 -0.3996 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5480 -1.6665 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3257 -0.0329 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9261 0.3797 -1.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0808 -0.0914 1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2755 0.7321 -1.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4303 0.2611 1.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0277 0.6730 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8434 0.7986 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7458 2.1232 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7937 2.5461 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8902 1.1870 -1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8452 -4.6617 -0.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5575 -3.8979 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4557 4.0164 -2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0823 4.2010 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6178 2.6803 -2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7319 1.9675 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2899 1.3289 -0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8391 2.9074 0.4544 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9184 -3.1722 2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4142 -2.5481 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9241 -4.2194 1.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1060 -3.6800 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5905 -2.0224 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2183 -2.2814 -2.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2481 3.7130 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2428 -2.4715 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5195 2.4776 0.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3536 0.4325 -2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6302 -0.4093 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7290 1.0515 -2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0110 0.2132 1.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5897 1.2762 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 50 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 14 1 0 0 0 0
4 52 1 0 0 0 0
5 23 2 0 0 0 0
6 31 1 0 0 0 0
6 57 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
16 23 1 0 0 0 0
17 18 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 51 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 53 1 0 0 0 0
28 30 2 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 31 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-hydroxy-6-(3-hydroxy-3-methylbutyl)-3-(4-hydroxyphenyl)-8,8-dimethylpyrano[2,3-h]chromen-4-one
4.2 InChl
InChI=1S/C25H26O6/c1-24(2,29)11-9-16-20(27)19-21(28)18(14-5-7-15(26)8-6-14)13-30-23(19)17-10-12-25(3,4)31-22(16)17/h5-8,10,12-13,26-27,29H,9,11H2,1-4H3
4.3 InChlKey
BPXHIAACGCIWGL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=C3C(=C(C(=C2O1)CCC(C)(C)O)O)C(=O)C(=CO3)C4=CC=C(C=C4)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
