3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
2.8135 1.2645 1.6661 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8724 3.5179 0.0806 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7860 -0.4745 -0.7426 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2705 -0.0978 -0.3148 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8080 -0.5173 0.0854 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3945 -1.2011 -0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4855 -1.8573 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 -2.5066 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6461 1.2744 0.2635 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5241 -2.9478 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1581 0.6105 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5536 -0.6918 1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6477 -0.7446 -1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8901 -1.5137 1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2221 1.9061 -0.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6005 2.3225 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5860 0.1912 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6451 3.0350 -0.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4461 0.2810 0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8594 -0.1406 0.3138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7219 -0.7762 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5289 0.0281 -0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8955 -0.9619 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2007 0.0793 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4018 -1.6895 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4751 -2.2664 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6159 -3.3198 -0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8534 -2.3657 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5797 1.6194 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5526 -3.2236 0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2279 -3.8509 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3023 -1.3440 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3896 -1.1542 2.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3678 0.2628 2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1506 0.0995 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3830 -1.5546 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3863 -0.4437 -2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1395 -1.9957 1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7308 -2.2190 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2656 -0.6280 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6550 -0.8048 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9955 0.8197 -1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1825 2.1254 1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2739 3.3983 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6236 3.8687 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6989 2.7813 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4609 1.3088 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0625 -0.3521 1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5318 -1.0682 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2937 0.4597 -1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8501 -1.4011 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 43 1 0 0 0 0
2 16 2 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 24 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 16 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aS,8aS)-4-[2-(furan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
4.2 InChl
InChI=1S/C20H28O3/c1-13-15(7-6-14-8-11-23-12-14)20(4)10-5-9-19(2,3)18(20)17(22)16(13)21/h8,11-12,17-18,22H,5-7,9-10H2,1-4H3/t17-,18+,20-/m1/s1
4.3 InChlKey
WTPSYXFTGTUODI-WSTZPKSXSA-N
4.4 Canonical SMILES
CC1=C(C2(CCCC(C2C(C1=O)O)(C)C)C)CCC3=COC=C3
4.5 lsomeric SMILES
CC1=C([C@]2(CCCC([C@@H]2[C@@H](C1=O)O)(C)C)C)CCC3=COC=C3
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
