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
-3.0707 2.3045 -0.1107 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.4265 2.6315 -1.4783 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8655 2.8120 0.9912 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9950 -3.5924 0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0697 2.2905 -1.2043 N 0 0 2 0 0 0 0 0 0 0 0 0
2.5874 -1.8649 0.0457 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4348 2.6986 0.1542 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7564 1.7650 1.2492 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9395 0.5233 0.3471 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9744 2.6777 -0.2746 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2936 2.2400 1.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3834 0.8486 -1.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6314 2.8843 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2785 3.0662 -0.8338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3059 -0.7400 0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3913 2.1637 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9358 -2.3987 0.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6936 -2.9977 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8695 -3.7500 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3954 -4.1420 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0455 0.5433 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8202 -0.2490 -1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2540 -0.0541 1.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8033 -1.6387 -0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2371 -1.4439 1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0116 -2.2362 0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7589 -4.3416 -0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0474 1.5572 2.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0228 0.3602 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9049 3.7758 -0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6247 1.4474 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1538 3.0928 1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1301 0.5702 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5008 0.2496 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6940 2.6346 0.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4637 3.8211 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1218 4.1298 -1.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1236 2.7596 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2198 -0.5995 0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6543 -0.9215 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4102 1.0724 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5940 2.4814 -1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1741 -2.5443 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7096 -1.7680 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6903 -2.8258 -0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6069 -3.2260 1.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2114 -3.6709 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4961 -4.4926 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2387 -5.0948 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0199 -4.2484 -1.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1591 2.8865 1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6514 0.1968 -2.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4240 0.5436 2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6209 -2.1938 -1.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3982 -1.9038 2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7802 -5.4012 -0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7646 -4.1385 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5539 -4.1867 -1.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 7 1 0 0 0 0
1 21 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 16 1 0 0 0 0
7 51 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
23 25 2 0 0 0 0
23 53 1 0 0 0 0
24 26 2 0 0 0 0
24 54 1 0 0 0 0
25 26 1 0 0 0 0
25 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-methoxy-N-[[(2R,4S,5S)-5-(pyrrolidin-1-ylmethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
4.2 InChl
InChI=1S/C20H31N3O3S/c1-26-19-4-6-20(7-5-19)27(24,25)21-13-18-12-16-8-11-23(18)15-17(16)14-22-9-2-3-10-22/h4-7,16-18,21H,2-3,8-15H2,1H3/t16-,17-,18+/m0/s1
4.3 InChlKey
LFAAIHKCVTVTGN-OKZBNKHCSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)S(=O)(=O)NC[C@H]2C[C@@H]3CCN2C[C@@H]3CN4CCCC4
4.5 lsomeric SMILES
-
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
