3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-2.6944 1.0656 0.6778 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3271 -1.5020 -0.6519 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4952 0.7880 -0.2776 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3798 -0.1452 -1.1510 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4585 2.2829 -0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4136 3.1186 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9520 0.3087 -0.2833 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7966 2.4410 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8616 0.2538 -1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0002 -1.1631 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.1722 -2.6406 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8456 3.2418 1.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5547 4.5318 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8735 -1.9676 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3346 0.1920 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1839 -1.7627 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9201 -3.3365 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7816 0.5838 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2295 -3.1304 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0962 -3.9161 0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8571 -0.2261 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2844 0.2316 0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6879 -1.7177 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1750 0.6905 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5597 2.6781 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7524 2.4070 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4151 0.4489 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4421 2.9357 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3093 2.5050 -0.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4676 -0.4468 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0363 1.2494 -1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6393 -0.8762 -3.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0245 -0.5232 -2.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1045 0.8113 -3.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7864 2.2755 2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1610 3.6745 1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4765 3.8925 2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5846 5.0391 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9620 4.4994 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2275 5.1484 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1566 -0.7861 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8035 0.9137 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0823 -1.1684 0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0422 -3.9593 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9599 1.6558 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1500 -3.5815 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1301 -4.9803 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3521 1.3197 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8451 -0.0565 -0.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7654 -0.2168 1.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6831 -2.0404 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9460 -2.1971 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3605 -2.1093 -0.3972 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 4 1 0 0 0 0
2 14 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 24 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 15 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 19 1 0 0 0 0
16 43 1 0 0 0 0
17 20 1 0 0 0 0
17 44 1 0 0 0 0
18 21 2 0 0 0 0
18 45 1 0 0 0 0
19 20 2 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,5R,10bS)-3,3,5-trimethyl-5-(4-methylpent-3-enyl)-2,4,4a,10b-tetrahydropyrano[3,2-c]chromene
4.2 InChl
InChI=1S/C21H30O2/c1-15(2)9-8-12-21(5)17-13-20(3,4)14-22-19(17)16-10-6-7-11-18(16)23-21/h6-7,9-11,17,19H,8,12-14H2,1-5H3/t17-,19+,21+/m0/s1
4.3 InChlKey
UHJVDICCROGYMW-FBBABVLZSA-N
4.4 Canonical SMILES
CC(=CCC[C@@]1([C@H]2CC(CO[C@@H]2C3=CC=CC=C3O1)(C)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
