3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
2.6684 3.1009 -0.2954 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5537 1.8057 -1.6399 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0006 1.9242 0.4538 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3060 -0.8801 -0.4291 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1985 0.3156 0.5216 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7598 -1.1784 -1.1253 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6996 -1.2949 -0.0859 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5529 -1.5835 0.5529 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0339 -2.8854 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7198 -0.8133 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1974 -2.4400 -0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9553 -0.7528 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4779 0.9414 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5994 -0.5669 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5999 1.4667 -1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5463 2.0916 1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5625 -0.0938 0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0243 0.7611 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4955 -1.5943 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3452 1.0618 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0790 1.8737 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8166 -1.2936 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2414 0.0344 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1368 -1.7609 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2674 -3.5704 0.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7561 -3.3921 -0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1001 -1.0737 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6232 0.2711 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9366 -2.0963 -1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9616 -3.2186 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6834 1.9844 -1.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8025 0.7001 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4293 2.1802 -1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7385 2.8106 1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4114 1.7229 2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5017 2.6236 1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7491 -0.8021 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3137 -0.6805 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5236 0.4018 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1828 -2.6343 0.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6984 2.0887 0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5149 -2.0936 0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2701 0.2682 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
4 8 1 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 12 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 19 2 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
22 23 2 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (3R)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
4.2 InChl
InChI=1S/C16H20F3NO3/c1-15(2,3)23-14(21)20-9-8-11(10-20)22-13-7-5-4-6-12(13)16(17,18)19/h4-7,11H,8-10H2,1-3H3/t11-/m1/s1
4.3 InChlKey
BAWKASDHPYRAAQ-LLVKDONJSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC(C1)OC2=CC=CC=C2C(F)(F)F
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CC[C@H](C1)OC2=CC=CC=C2C(F)(F)F
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
