3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
1.4057 2.6375 -0.4735 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2477 -2.1770 -1.0687 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5622 -0.0700 1.7963 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1091 3.9829 -1.5350 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8675 -0.7427 0.6200 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6006 2.5902 2.4553 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1481 -4.4491 -1.3031 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1552 0.3824 -1.7635 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3251 0.2157 -0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2030 1.7670 -2.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9099 1.3398 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8562 -1.0399 -0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1924 0.0806 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9410 -1.1893 0.3816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9889 1.2318 0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4402 2.8903 -1.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5032 -0.0296 0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4328 -2.5434 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6340 0.8367 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9859 -0.9522 -1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5732 2.4303 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8276 -3.5961 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8692 0.5604 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2210 -1.2286 -1.0381 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6829 -3.4650 -0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5988 -2.7310 1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6626 -0.4723 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1630 3.5146 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5629 0.3513 1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0417 0.0886 1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5337 -1.1250 1.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8853 0.9114 0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2992 -0.3265 -2.5918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7275 1.9671 -2.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0231 1.8141 -3.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0352 1.6338 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6559 -1.5509 -2.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1655 -4.6089 0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1611 1.1523 1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8349 -2.0344 -1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3735 -2.3649 2.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8468 -3.7936 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5022 -2.2507 1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8821 0.8154 2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5343 4.4069 0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2267 3.1748 -0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1748 3.7458 0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3513 1.2924 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2425 0.4546 2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1111 -2.0359 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6246 -1.2149 1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2407 -1.0749 2.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5295 1.7924 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9536 0.7223 0.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 25 1 0 0 0 0
3 17 1 0 0 0 0
3 44 1 0 0 0 0
4 16 2 0 0 0 0
5 27 1 0 0 0 0
5 29 1 0 0 0 0
6 21 2 0 0 0 0
7 25 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 16 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 15 2 0 0 0 0
12 14 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
18 22 2 0 0 0 0
18 26 1 0 0 0 0
19 23 1 0 0 0 0
19 36 1 0 0 0 0
20 24 2 0 0 0 0
20 37 1 0 0 0 0
21 28 1 0 0 0 0
22 25 1 0 0 0 0
22 38 1 0 0 0 0
23 27 2 0 0 0 0
23 39 1 0 0 0 0
24 27 1 0 0 0 0
24 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 30 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-acetyl-5-hydroxy-4-methyl-10-[4-(2-methylprop-2-enoxy)phenyl]-9,10-dihydropyrano[2,3-h]chromene-2,8-dione
4.2 InChl
InChI=1S/C25H22O7/c1-12(2)11-30-16-7-5-15(6-8-16)17-10-19(28)32-25-21(14(4)26)23(29)20-13(3)9-18(27)31-24(20)22(17)25/h5-9,17,29H,1,10-11H2,2-4H3
4.3 InChlKey
AJWCJSBTONWXII-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=C3C(CC(=O)OC3=C(C(=C12)O)C(=O)C)C4=CC=C(C=C4)OCC(=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
