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
2.6778 -3.1000 -0.2966 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0011 -1.9241 0.4340 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5766 -1.8064 -1.6537 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3144 0.8800 -0.4490 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1923 -0.3283 0.5144 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7887 1.1977 -1.0903 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7119 1.3036 -0.0830 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5505 1.5849 0.5237 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0256 2.8939 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7158 0.8081 0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2305 2.4677 -0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9682 0.7588 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4711 -0.9574 0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6044 0.5680 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5554 0.0608 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5114 -2.1387 1.3411 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6207 -1.4383 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0296 -0.7597 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4967 1.5962 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3471 -1.0593 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0883 -1.8733 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8144 1.2968 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2396 -0.0309 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1318 1.7623 1.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7367 3.3985 -0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2498 3.5766 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6200 -0.2749 0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0806 1.0533 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9962 3.2481 -0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0007 2.1496 -1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2973 0.6089 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7506 0.8045 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5132 -0.4448 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3553 -1.8016 2.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7045 -2.8474 1.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4653 -2.6740 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8625 -0.6524 -1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7029 -1.9260 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4369 -2.1667 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1836 2.6360 0.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7005 -2.0859 0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5099 2.0975 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2657 -0.2638 0.8506 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 (3S)-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-/m0/s1
4.3 InChlKey
BAWKASDHPYRAAQ-NSHDSACASA-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
