3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-0.5481 -0.1651 -1.0332 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2948 -0.4619 -2.4783 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7053 -0.0612 -0.2238 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4658 0.7655 1.8838 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7863 -0.2250 -1.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1503 -0.3258 -0.3284 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1029 -1.2524 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 1.0810 -0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9518 0.6839 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1849 0.1954 1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3631 -0.3480 -2.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4877 -0.6083 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4400 0.8235 0.4768 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0615 1.1760 1.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4622 -1.7747 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8805 -0.2459 -1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0663 -2.6343 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8989 2.3763 -1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8310 -1.3483 1.8008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7240 1.8675 1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4123 -3.3795 0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1850 3.4281 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7901 -2.7427 1.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5927 3.1761 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5202 -0.3188 -2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4480 -0.2028 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8912 1.6780 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0132 0.4116 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1641 0.5868 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1354 -0.7704 1.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2006 -1.3356 -2.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1720 0.4210 -2.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7154 1.2395 2.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9694 2.1828 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5548 -0.1464 2.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1704 -2.0021 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9212 -2.4707 -0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5324 -1.9817 -0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7796 -3.1301 -1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5885 2.5752 -2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1268 -0.8711 2.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0418 1.6889 2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3909 -4.4652 0.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0929 4.4543 -0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0556 -3.3439 2.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8102 4.0111 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
4 35 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 26 1 0 0 0 0
7 12 1 0 0 0 0
7 17 2 0 0 0 0
8 13 1 0 0 0 0
8 18 2 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 19 2 0 0 0 0
13 20 2 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
17 21 1 0 0 0 0
17 39 1 0 0 0 0
18 22 1 0 0 0 0
18 40 1 0 0 0 0
19 23 1 0 0 0 0
19 41 1 0 0 0 0
20 24 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9H-fluoren-9-ylmethyl (2S)-2-methylpiperazine-1-carboxylate
4.2 InChl
InChI=1S/C20H22N2O2/c1-14-12-21-10-11-22(14)20(23)24-13-19-17-8-4-2-6-15(17)16-7-3-5-9-18(16)19/h2-9,14,19,21H,10-13H2,1H3/t14-/m0/s1
4.3 InChlKey
KKHIFBVXMMTWHI-AWEZNQCLSA-N
4.4 Canonical SMILES
CC1CNCCN1C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
4.5 lsomeric SMILES
C[C@H]1CNCCN1C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24
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
