3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
0.9643 -1.3788 -0.5157 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6043 0.6613 -1.2880 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6902 0.6205 0.7467 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 -0.4990 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6914 -0.0309 0.4379 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1002 0.4211 0.1014 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9487 1.4717 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4402 1.5665 0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7364 -0.2044 -1.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2107 -2.0068 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5563 -0.7108 1.8106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3777 -0.2471 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1905 -0.2491 0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6080 0.9997 -0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6977 0.4963 -0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9033 0.1382 -1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1587 -0.0249 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4790 -1.2722 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9744 1.0745 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6409 -1.4233 0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1361 0.9232 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4693 -0.3257 1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6101 0.8668 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3713 1.9213 1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7742 2.0700 -0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8418 2.5418 0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6212 1.4612 1.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9297 -0.8054 -2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5128 0.8499 -2.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6480 -0.4478 -2.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3577 -2.5975 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0749 -2.2935 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4223 -2.3171 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4648 -0.6173 2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7358 -0.2646 2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3262 -1.7782 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7183 -1.0116 0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9343 0.4899 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7860 -0.7189 1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1727 1.5576 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4225 1.6379 0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6890 -0.7933 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0531 0.9239 -2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8392 -2.1328 -0.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7226 2.0517 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9000 -2.3955 1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7810 1.7780 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3737 -0.4433 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 15 2 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 10 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 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 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
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 21 2 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-oxo-2-[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]ethyl] 2-phenylacetate
4.2 InChl
InChI=1S/C19H26O3/c1-14-10-11-19(4,18(14,2)3)16(20)13-22-17(21)12-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3/t14-,19+/m1/s1
4.3 InChlKey
YBVCFOOQPVLIPF-KUHUBIRLSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@](C1(C)C)(C)C(=O)COC(=O)CC2=CC=CC=C2
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
