3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
3.4012 1.9408 -1.2293 S 0 0 0 0 0 0 0 0 0 0 0 0
4.7328 -4.2869 0.3827 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.6257 0.8041 0.4365 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3084 1.5018 -1.3107 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1160 -1.6692 0.2560 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0501 2.3658 0.8271 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4926 1.2523 0.3725 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6260 -1.4610 -0.4572 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3134 -0.0837 -0.4373 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4054 -2.3485 -1.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7511 -2.0947 0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7678 -0.2458 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8772 -2.4193 -0.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2372 -2.2146 1.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6278 1.5554 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0338 3.2809 0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2683 2.5615 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3853 3.9907 1.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4820 4.3184 -0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1954 3.1062 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5893 0.8230 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1451 -0.5006 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4865 -0.7339 -0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3403 -1.5464 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0230 -2.0127 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8766 -2.8253 0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2180 -3.0585 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5713 -1.3810 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3450 0.3271 -1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9722 -3.3555 -1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3376 -1.9416 -2.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2230 -1.4882 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2850 -3.0874 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9533 0.3239 0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4503 0.1763 -0.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1767 -3.4664 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5251 -2.0277 -1.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4277 -1.6927 2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4926 -3.2650 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4192 2.3079 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4817 4.5198 2.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7235 3.2728 2.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1901 4.7215 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4375 4.7469 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6394 3.8979 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2191 5.1543 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2381 4.0976 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1732 0.0397 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2909 -1.3902 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0687 -2.1946 -0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -3.6401 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 27 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
4 15 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 40 1 0 0 0 0
7 17 1 0 0 0 0
7 21 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] N-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamate
4.2 InChl
InChI=1S/C20H24FN3O2S/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)23-19(25)26-16-11-24-9-7-13(16)8-10-24/h3-6,12-13,16H,7-11H2,1-2H3,(H,23,25)/t16-/m1/s1
4.3 InChlKey
YFHRCLAKZBDRHN-MRXNPFEDSA-N
4.4 Canonical SMILES
CC(C)(C1=CSC(=N1)C2=CC=C(C=C2)F)NC(=O)OC3CN4CCC3CC4
4.5 lsomeric SMILES
CC(C)(C1=CSC(=N1)C2=CC=C(C=C2)F)NC(=O)O[C@@H]3CN4CCC3CC4
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
