3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
0.9875 -1.9293 0.7581 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2761 -1.6429 -0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0542 -1.3159 -0.4045 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9859 1.3366 0.3813 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5982 0.0506 -0.4684 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1095 1.9316 -0.7509 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7522 -0.1931 0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7190 -0.5362 0.6581 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3735 1.5625 -0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4673 1.7250 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0860 -0.2297 -0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6045 1.9766 1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7248 -1.0888 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1536 0.8379 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0677 -0.5818 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5417 0.3650 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9214 0.3179 -1.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5837 -2.5860 0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3067 -0.4557 -1.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2013 3.0253 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4720 1.5815 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9828 -0.1165 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8602 1.9239 -1.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7963 2.1416 0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5466 2.7731 -0.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0201 1.6483 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8646 3.0421 1.7545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4626 1.9169 1.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1414 1.4931 2.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7083 0.9064 -1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2086 1.1217 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0568 -0.1033 1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4352 1.4492 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6098 0.1531 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9736 1.4107 -1.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9521 -0.0522 -1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5374 -0.0281 -2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6660 -2.2267 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4005 -2.9711 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7754 -2.8930 -0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4812 -3.0917 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2155 -1.8176 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 38 1 0 0 0 0
2 11 1 0 0 0 0
2 42 1 0 0 0 0
3 15 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 13 2 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 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
4. 国际命名与标识
4.1 IUPAC Name
(4aS,7R,8S)-8-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
4.2 InChl
InChI=1S/C15H24O3/c1-9-11(16)6-8-15(4)7-5-10(14(2,3)18)13(17)12(9)15/h10,13,17-18H,5-8H2,1-4H3/t10-,13+,15+/m1/s1
4.3 InChlKey
SFZZQUDRSYFRDA-DGFSRKRXSA-N
4.4 Canonical SMILES
CC1=C2[C@H]([C@@H](CC[C@]2(CCC1=O)C)C(C)(C)O)O
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
