3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
6.4503 2.0397 1.7129 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.0802 -1.8008 1.2482 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.1665 -1.5385 2.6715 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8820 -2.3798 0.6719 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7410 0.4778 -2.2142 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3671 -1.8479 0.0734 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4659 -0.3920 0.3723 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1733 -0.1268 -0.6247 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3806 0.5561 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6516 1.1531 -1.7120 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1465 1.4815 0.7404 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8305 2.9722 -0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5427 1.1259 -0.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7826 0.1730 -1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2802 0.4996 1.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9518 1.9834 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2345 2.5788 -1.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7317 2.9057 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2786 -0.3519 -1.4312 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4446 -2.8499 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8933 -1.7474 -1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8591 -2.8488 -1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1027 -1.9256 -2.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3186 -0.9425 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9310 0.2721 1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6661 -1.2432 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9012 1.1959 1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6361 -0.3194 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2537 0.9001 1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2417 0.8812 -2.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3739 1.4461 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2362 3.9885 -0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1938 1.9014 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5617 0.1971 -2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3970 -0.8526 -1.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6931 0.7741 2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8118 -0.4748 1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7548 2.0377 -0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4025 2.2671 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0088 2.6312 -2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4510 3.2916 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1455 3.1925 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9372 3.6258 0.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3459 0.0695 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1498 -0.8663 -0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3059 -3.8138 1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4477 -2.9850 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3728 -2.3875 1.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3714 -2.7444 -2.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3320 -3.8367 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0834 -2.8521 -0.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7924 -1.0753 -2.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6678 -2.8311 -1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7709 -2.0264 -3.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8893 0.5051 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9814 -2.1994 -0.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5887 2.1380 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6865 -0.5660 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 7 1 0 0 0 0
2 20 1 0 0 0 0
5 19 2 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 44 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
8 45 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 55 1 0 0 0 0
26 28 2 0 0 0 0
26 56 1 0 0 0 0
27 29 2 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
28 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-chlorophenoxy)-N-[(1S,3R)-5-(methanesulfonamido)-2-adamantyl]-2-methylpropanamide
4.2 InChl
InChI=1S/C21H29ClN2O4S/c1-20(2,28-17-6-4-16(22)5-7-17)19(25)23-18-14-8-13-9-15(18)12-21(10-13,11-14)24-29(3,26)27/h4-7,13-15,18,24H,8-12H2,1-3H3,(H,23,25)/t13?,14-,15+,18?,21?
4.3 InChlKey
OSGIRCJRKSAODN-DJASPMHUSA-N
4.4 Canonical SMILES
CC(C)(C(=O)NC1C2CC3CC1CC(C3)(C2)NS(=O)(=O)C)OC4=CC=C(C=C4)Cl
4.5 lsomeric SMILES
CC(C)(C(=O)NC1[C@@H]2CC3C[C@H]1CC(C2)(C3)NS(=O)(=O)C)OC4=CC=C(C=C4)Cl
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
