3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-4.9862 0.2354 -0.6364 S 0 0 0 0 0 0 0 0 0 0 0 0
9.7549 1.4777 1.5622 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1430 -1.3407 0.1830 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4274 -0.7340 -1.6252 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8675 1.1165 -0.9257 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7048 0.4232 -0.2724 N 0 0 2 0 0 0 0 0 0 0 0 0
8.1042 0.7973 -0.0252 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8597 -0.4915 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9616 -1.2459 -1.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7371 -0.3635 -1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8129 1.5701 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3649 1.2544 1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3706 1.1807 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9592 0.5735 0.9802 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4456 1.4265 -1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6230 0.2123 1.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1094 1.0654 -1.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6980 0.4582 0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2700 0.0693 0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6525 -0.6346 0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4929 -1.5400 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1213 -1.8591 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2060 -1.0123 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6951 -2.9147 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6105 -3.7615 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3235 -3.2337 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3644 1.2686 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8265 -5.2310 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1511 2.5536 0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6649 0.7987 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2382 3.3687 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7520 1.6138 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5386 2.8988 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4343 1.5750 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8353 -0.2754 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0327 -1.1108 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4646 -1.4336 -2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6823 -2.2154 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8708 0.2701 -2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8327 -0.9651 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0209 2.3113 0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9641 2.1021 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0490 0.4974 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8445 2.1895 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8972 1.7635 2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6673 0.3804 1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7522 1.8970 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3137 -0.2603 2.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4014 1.2607 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0469 0.3950 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3340 0.5874 -0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4252 0.0892 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5524 -1.1891 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1008 0.0582 0.6475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6981 -3.3277 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4737 -3.8877 -0.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0359 -5.4878 -0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9453 -5.7923 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6667 -5.5632 0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1470 2.9369 0.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8531 -0.2010 -0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0723 4.3686 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7646 1.2475 -0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3851 3.5331 0.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 20 1 0 0 0 0
1 27 1 0 0 0 0
2 12 1 0 0 0 0
2 45 1 0 0 0 0
3 19 1 0 0 0 0
3 22 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 34 1 0 0 0 0
8 9 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 46 1 0 0 0 0
15 17 2 0 0 0 0
15 47 1 0 0 0 0
16 18 2 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
22 26 2 0 0 0 0
23 54 1 0 0 0 0
24 25 2 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
26 56 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 31 1 0 0 0 0
29 60 1 0 0 0 0
30 32 2 0 0 0 0
30 61 1 0 0 0 0
31 33 2 0 0 0 0
31 62 1 0 0 0 0
32 33 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R)-1-[[4-[[3-(benzenesulfonylmethyl)-5-methylphenoxy]methyl]phenyl]methyl]pyrrolidin-2-yl]methanol
4.2 InChl
InChI=1S/C27H31NO4S/c1-21-14-24(20-33(30,31)27-7-3-2-4-8-27)16-26(15-21)32-19-23-11-9-22(10-12-23)17-28-13-5-6-25(28)18-29/h2-4,7-12,14-16,25,29H,5-6,13,17-20H2,1H3/t25-/m1/s1
4.3 InChlKey
NPUXORBZRBIOMQ-RUZDIDTESA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1)OCC2=CC=C(C=C2)CN3CCCC3CO)CS(=O)(=O)C4=CC=CC=C4
4.5 lsomeric SMILES
CC1=CC(=CC(=C1)OCC2=CC=C(C=C2)CN3CCC[C@@H]3CO)CS(=O)(=O)C4=CC=CC=C4
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
