3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
-1.6232 3.2999 1.2260 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4287 1.2746 1.0899 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1885 -1.4851 0.8267 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0064 0.8306 -1.1732 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8002 -1.4990 0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8728 -0.3822 -0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9432 -0.2938 0.0696 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1151 -2.8421 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4632 -1.7255 -1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5247 -2.8130 -1.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4940 0.4603 -1.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2794 2.0724 -0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3414 1.1852 -2.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3340 1.0581 0.5767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0114 -1.5401 2.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1783 -1.4404 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3578 2.1655 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8392 0.0283 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6944 3.2295 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3004 -0.3250 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4036 0.5109 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8306 -1.5281 0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5291 -0.2410 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8270 -3.6735 0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3089 -3.0621 0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2032 -1.6157 -2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4350 -2.0962 -0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3057 -2.6391 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0747 -3.7842 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1257 1.2986 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7452 -0.3447 -1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2503 2.0330 -3.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3997 1.4504 -2.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1366 0.3548 -3.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4855 -2.4812 2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6608 -0.7369 2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0567 -1.4624 2.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7615 -2.3459 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0811 -1.3459 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7799 -0.5938 0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2544 -0.8294 0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6509 0.8310 1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6362 2.9933 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9097 3.4835 -1.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3098 4.1447 0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4515 3.1456 1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3868 1.5346 -0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4008 -2.4654 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5890 -0.0468 0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 46 1 0 0 0 0
2 14 2 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 18 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 17 2 0 0 0 0
12 19 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 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 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-[2-(furan-3-yl)ethyl]-2-hydroxy-3,4,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-1-one
4.2 InChl
InChI=1S/C20H26O3/c1-13-17(21)18(22)16-15(6-5-9-19(16,2)3)20(13,4)10-7-14-8-11-23-12-14/h8,11-12,21H,5-7,9-10H2,1-4H3/t20-/m1/s1
4.3 InChlKey
JBEPPXAPCJSSRV-HXUWFJFHSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C2=C(C1(C)CCC3=COC=C3)CCCC2(C)C)O
4.5 lsomeric SMILES
CC1=C(C(=O)C2=C([C@]1(C)CCC3=COC=C3)CCCC2(C)C)O
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
