3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
-0.5062 0.5516 1.1164 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0416 -1.4456 -2.5508 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1107 1.2874 2.5694 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7065 0.5984 0.4251 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8498 0.4022 1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2165 1.2019 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8852 -1.0230 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4466 0.3364 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2433 -1.0286 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4872 0.7848 2.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0924 1.0385 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0447 -0.0513 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8040 -0.3693 -1.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2811 0.0733 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3486 2.5749 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6375 -2.2025 1.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8031 0.8443 -2.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3469 -2.2217 -1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3525 -0.6965 -1.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7985 0.8471 1.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7077 3.0863 -1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7417 -3.4044 1.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9319 2.2295 -2.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0922 -3.4138 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6391 0.5269 2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4707 1.8423 2.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2550 0.1730 3.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2102 1.9468 -0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3096 1.3053 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0816 0.2718 0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8933 -0.9537 0.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0727 0.4858 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4187 -1.2252 -1.6609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4147 -0.5827 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9876 0.9322 -1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1809 3.2398 1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3708 -2.2000 2.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9814 0.1954 -2.8670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6184 -2.2454 -2.0894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8171 4.1595 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5513 -4.3448 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2109 2.6506 -3.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1675 -4.3619 -0.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 20 1 0 0 0 0
2 19 2 0 0 0 0
3 20 2 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 15 2 0 0 0 0
7 9 1 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 17 2 0 0 0 0
9 18 2 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 19 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 19 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 21 1 0 0 0 0
15 36 1 0 0 0 0
16 22 1 0 0 0 0
16 37 1 0 0 0 0
17 23 1 0 0 0 0
17 38 1 0 0 0 0
18 24 1 0 0 0 0
18 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9H-fluoren-9-ylmethyl 3-oxopiperidine-1-carboxylate
4.2 InChl
InChI=1S/C20H19NO3/c22-14-6-5-11-21(12-14)20(23)24-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-4,7-10,19H,5-6,11-13H2
4.3 InChlKey
ZHMRQZFSADRNCI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)CN(C1)C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
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
