3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
5.9780 -1.1863 0.6266 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1808 -2.2311 -1.0987 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1395 -0.2958 -1.3504 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.6886 1.2846 0.0386 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1978 -1.0372 2.7465 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3612 -1.2024 1.1007 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3303 1.6443 0.1539 N 0 0 3 0 0 0 0 0 0 0 0 0
-5.6744 0.0244 -0.4121 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8639 2.4102 -0.2426 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3632 3.0033 1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5821 1.9616 -0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1946 2.0915 1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5337 0.9902 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7731 -0.2315 0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5185 1.5664 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5344 0.9728 -1.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9973 -0.8770 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7428 0.9208 -0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9823 -0.3008 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3772 -0.2173 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7649 -0.8591 1.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2913 -0.9907 -0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8019 -1.4778 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6100 -2.5599 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4290 -1.0518 -0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9498 -2.3514 -0.0597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4188 3.1576 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1219 3.0273 1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9933 4.0220 0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7311 1.0893 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1658 2.7846 -1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5557 2.6389 2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5661 1.2577 2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3506 2.5204 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9505 0.7559 -1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1869 1.8278 -1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1887 -1.8318 0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4968 1.3869 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7551 -1.6285 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5131 -1.4589 3.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1966 -3.5638 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4666 -0.8358 0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5984 -3.1800 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 22 1 0 0 0 0
3 22 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
5 21 1 0 0 0 0
5 40 1 0 0 0 0
6 21 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 20 1 0 0 0 0
8 25 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 21 1 0 0 0 0
15 18 2 0 0 0 0
15 34 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
24 26 2 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3S)-3-(pyridin-2-ylmethoxy)pyrrolidin-1-yl]-5-(trifluoromethyl)benzoic acid
4.2 InChl
InChI=1S/C18H17F3N2O3/c19-18(20,21)12-4-5-16(15(9-12)17(24)25)23-8-6-14(10-23)26-11-13-3-1-2-7-22-13/h1-5,7,9,14H,6,8,10-11H2,(H,24,25)/t14-/m0/s1
4.3 InChlKey
NBGRERFNOKZQLO-AWEZNQCLSA-N
4.4 Canonical SMILES
C1CN(CC1OCC2=CC=CC=N2)C3=C(C=C(C=C3)C(F)(F)F)C(=O)O
4.5 lsomeric SMILES
C1CN(C[C@H]1OCC2=CC=CC=N2)C3=C(C=C(C=C3)C(F)(F)F)C(=O)O
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
