3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-0.0418 -1.0046 0.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3413 -0.4763 -1.6770 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2225 0.4677 -0.4687 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4945 -1.1058 -0.3261 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3547 -0.3984 0.4575 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0646 -0.1059 -0.3262 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4394 0.6353 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6702 2.3559 -0.4369 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5832 1.3295 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9504 2.0641 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8683 -1.8137 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1764 3.7747 -0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0767 -2.1246 1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2180 -1.9735 -1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2653 -1.2645 0.3983 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1637 -0.8659 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4139 -0.3178 1.5741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3650 0.7664 1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1776 0.0573 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1195 -0.3324 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2270 -0.2316 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3283 0.4901 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7598 0.5711 -0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8998 2.2820 -1.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3045 1.5535 -0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2664 1.4488 0.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7391 2.7676 0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7709 2.2184 1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0833 -2.5381 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9275 3.9117 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2806 3.9961 -0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9423 4.5108 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9767 -1.5854 0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3150 -3.1928 0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8764 -1.8940 2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0463 -1.3402 -1.6245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5478 -3.0056 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3668 -1.8223 -1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1492 -2.3123 0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8955 -0.8473 2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4758 0.0985 1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0064 1.1487 1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8183 1.5896 0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8162 -1.7509 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 19 2 0 0 0 0
4 15 1 0 0 0 0
4 19 1 0 0 0 0
4 44 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-5-oxopyrrolidine-2-carboxylate
4.2 InChl
InChI=1S/C15H25NO3/c1-9(2)11-5-4-10(3)8-13(11)19-15(18)12-6-7-14(17)16-12/h9-13H,4-8H2,1-3H3,(H,16,17)/t10-,11+,12+,13-/m1/s1
4.3 InChlKey
SLHPMAOXNSLXEH-MROQNXINSA-N
4.4 Canonical SMILES
CC1CCC(C(C1)OC(=O)C2CCC(=O)N2)C(C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)[C@@H]2CCC(=O)N2)C(C)C
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
