3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-0.1831 -0.7844 0.7366 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4949 -1.7969 1.9342 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5099 -1.1119 -0.2501 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7835 -1.2050 -0.2903 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1513 -0.5716 -0.1164 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9553 0.6423 -1.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0071 1.7151 -0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4088 1.1172 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5242 -0.1096 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3668 -0.2020 1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1424 -1.6676 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0596 -0.9284 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2268 1.2022 0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2963 -0.0421 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7853 1.2651 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0250 -0.8245 1.8752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4558 -2.2546 0.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6676 2.3205 1.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9259 -0.4838 -1.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7786 2.4525 -1.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0768 -1.3093 0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0901 -2.6991 -0.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6608 3.5167 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3222 -1.8225 -1.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2102 3.5819 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9933 -0.2612 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9632 1.0851 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0152 0.3350 -2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8369 2.1538 0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9136 2.5253 -1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6442 0.8380 -1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1448 1.8704 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0400 -0.1748 2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5170 -0.5576 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4343 0.1807 1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6525 -1.4291 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2941 -2.5403 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2453 -1.9982 -1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1588 -1.8637 2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5575 -0.2612 2.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3206 -0.7788 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2829 -2.9337 1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2463 2.2756 2.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1139 0.1816 -2.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2008 2.5192 -2.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4102 -3.7349 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2272 4.4093 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8182 -2.1913 -2.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1938 4.5244 -1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 21 2 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 36 1 0 0 0 0
4 11 1 0 0 0 0
4 21 1 0 0 0 0
4 41 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 33 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
13 15 1 0 0 0 0
13 18 2 0 0 0 0
14 15 1 0 0 0 0
14 19 2 0 0 0 0
15 20 2 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 22 1 0 0 0 0
17 42 1 0 0 0 0
18 23 1 0 0 0 0
18 43 1 0 0 0 0
19 24 1 0 0 0 0
19 44 1 0 0 0 0
20 25 1 0 0 0 0
20 45 1 0 0 0 0
22 24 2 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9H-fluoren-9-ylmethyl N-(piperidin-2-ylmethyl)carbamate
4.2 InChl
InChI=1S/C21H24N2O2/c24-21(23-13-15-7-5-6-12-22-15)25-14-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-4,8-11,15,20,22H,5-7,12-14H2,(H,23,24)
4.3 InChlKey
FJMWJNIFDZWLIV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCNC(C1)CNC(=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
