3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
0.7207 3.3967 -1.5841 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4887 2.3454 1.3193 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1551 1.9160 -0.4703 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5369 -1.4804 -0.7380 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0251 -0.0229 -0.3607 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4287 0.1019 0.3355 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7096 -2.4175 0.5103 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4619 -0.8870 1.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1068 -2.3181 1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9793 -1.4136 -1.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8967 1.0099 -1.4947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2338 -2.0596 -1.9865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6014 1.5595 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6310 -0.1721 -0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3960 -3.8996 0.2537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7698 -0.9374 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1600 2.4111 -0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0060 2.5982 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5086 1.8315 1.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2874 -0.8786 -0.1556 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9877 0.0626 0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9350 -2.2645 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8201 1.5185 0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3630 0.3302 0.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0657 -2.0990 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7621 -0.5558 2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4564 -0.8988 1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8639 -2.7329 0.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1452 -2.9360 2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1675 -0.7659 -1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3394 -2.4016 -1.3913 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1211 1.0223 -1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5840 0.8110 -2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7108 -2.9500 -2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2596 -2.3722 -1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2445 -1.3474 -2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6732 -1.2000 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5808 -0.0015 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6354 0.4823 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6243 -4.0416 -0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4823 -4.4739 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0895 -4.3447 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4786 0.0724 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6666 -1.5714 1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1475 3.6192 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0865 1.4159 2.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6548 2.9044 2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4987 1.3954 1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4487 -0.5004 -1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6087 -0.0948 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0669 -0.1330 0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8289 -2.6962 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4823 -2.9565 -0.7932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0041 -2.2083 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3725 3.2884 1.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 23 1 0 0 0 0
2 55 1 0 0 0 0
3 23 2 0 0 0 0
4 5 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 6 1 0 0 0 0
5 11 1 0 0 0 0
5 24 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 9 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 16 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 17 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
18 45 1 0 0 0 0
19 46 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 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-5-[(1R,2S,4aS,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
4.2 InChl
InChI=1S/C20H32O3/c1-13(10-18(22)23)6-8-19(4)14(2)7-9-20(5)15(3)11-16(21)12-17(19)20/h11,13-14,17H,6-10,12H2,1-5H3,(H,22,23)/t13-,14+,17+,19-,20-/m1/s1
4.3 InChlKey
RNWHJFUXZQBBLK-ZHFSRMOBSA-N
4.4 Canonical SMILES
C[C@H]1CC[C@]2([C@H]([C@]1(C)CC[C@@H](C)CC(=O)O)CC(=O)C=C2C)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
