3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 0 0 0 0 0 0999 V2000
7.9979 1.7816 -0.4726 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3581 1.6292 0.9638 F 0 0 0 0 0 0 0 0 0 0 0 0
7.8820 0.0339 0.8341 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6917 0.1861 -0.5362 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1277 -0.1070 -1.1765 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2115 1.1698 1.4702 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3751 0.2640 -0.8709 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5119 0.2111 0.2077 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1785 -1.2788 0.3909 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1933 -1.5214 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6825 -0.6798 1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3015 -1.7699 -0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4513 0.5639 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0690 -0.5010 -0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0030 -0.8765 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8377 0.5719 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0724 0.5180 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1960 2.0365 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5705 -0.1682 0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8368 0.0085 -1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4998 -0.8855 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5745 -1.3908 0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7273 0.0067 -0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8768 -1.0040 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0296 0.3935 -1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1043 -0.1117 -0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1469 0.9197 0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8871 -2.5052 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3499 -1.3010 2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8473 -0.3812 2.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8954 -2.2317 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0127 -2.4876 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7873 1.2762 0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8657 1.0714 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9194 -0.7754 -1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4628 0.1951 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1054 -1.9250 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2366 2.3473 -0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5822 2.5398 -0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9102 2.4448 0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6668 -0.1719 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2308 -1.2096 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2556 0.3102 1.8518 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7090 -1.0742 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4492 0.4638 -2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9077 0.2255 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4111 -2.0881 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9474 0.4398 -1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7051 -1.4110 1.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2022 1.0889 -2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 15 2 0 0 0 0
6 16 2 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 15 1 0 0 0 0
9 21 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 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
14 35 1 0 0 0 0
14 36 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidine-1-carboxylate
4.2 InChl
InChI=1S/C18H23F3N2O4/c1-17(2,3)27-16(25)23-10-8-12(9-11-23)15(24)22-13-4-6-14(7-5-13)26-18(19,20)21/h4-7,12H,8-11H2,1-3H3,(H,22,24)
4.3 InChlKey
ZTLVMWZEMYRCHB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(CC1)C(=O)NC2=CC=C(C=C2)OC(F)(F)F
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
