3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-0.6244 -0.6974 -1.4705 S 0 0 0 0 0 0 0 0 0 0 0 0
5.9192 1.2355 -0.5376 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.0433 -1.7756 -2.3458 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2081 0.3789 -1.9736 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0839 -1.3492 -0.0683 N 0 0 1 0 0 0 0 0 0 0 0 0
0.7205 -0.4008 0.9062 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6868 -1.1696 2.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6401 -1.9002 2.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6940 -2.3658 0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1127 0.0355 0.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0819 0.0286 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5945 1.2761 0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9167 -0.7998 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0582 1.3490 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2561 -0.7186 -0.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8805 1.6812 0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2026 -0.3945 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6845 0.8460 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2088 1.9224 0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4066 -0.1453 -0.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3830 1.1752 0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6135 1.7884 0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0841 0.4828 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7482 -0.5077 3.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5095 -1.8929 2.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7111 -2.7307 2.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4641 -1.2058 2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1664 -3.3212 0.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7151 -2.5268 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9778 1.9354 1.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5726 -1.7762 -0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1577 1.9528 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3071 -1.7428 -1.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2560 2.6470 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8299 -1.0455 -1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1787 2.9529 0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3169 -0.7357 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2021 2.2655 0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2354 1.0348 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3624 2.5418 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 5 1 0 0 0 0
1 11 1 0 0 0 0
2 18 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
13 17 2 0 0 0 0
13 31 1 0 0 0 0
14 19 1 0 0 0 0
14 32 1 0 0 0 0
15 20 2 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(4-fluorophenyl)-1-(4-methylphenyl)sulfonylpyrrolidine
4.2 InChl
InChI=1S/C17H18FNO2S/c1-13-4-10-16(11-5-13)22(20,21)19-12-2-3-17(19)14-6-8-15(18)9-7-14/h4-11,17H,2-3,12H2,1H3/t17-/m0/s1
4.3 InChlKey
DAEHFYNGSSBGSS-KRWDZBQOSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCCC2C3=CC=C(C=C3)F
4.5 lsomeric SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@H]2C3=CC=C(C=C3)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
