3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
-3.7044 2.0578 -1.9940 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6502 -3.0652 0.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6779 0.6454 0.8321 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0980 -1.9766 1.5107 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6226 3.4640 -1.5210 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.9778 0.7800 -1.1156 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7859 0.2165 -0.5677 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5831 -1.0830 0.3750 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0765 -4.3522 -2.4303 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3537 2.9183 0.9184 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5011 2.5956 -0.0784 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4143 2.6337 -0.8533 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0907 2.1284 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0249 4.4171 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9252 2.7528 -1.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7747 4.7152 -0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9021 1.4862 -1.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2609 1.2888 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3758 1.2542 0.9117 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0030 0.0291 1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4850 -0.9202 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2176 -0.1054 1.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3162 1.1263 -1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4862 -0.5206 1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0255 -1.1044 3.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0057 -2.0868 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3128 0.3097 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8614 0.4891 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9056 -0.6924 3.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6497 -2.2300 -1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8978 -3.0749 -1.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5440 0.8617 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0169 -1.0102 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9521 -1.7779 0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4795 0.0939 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2396 -3.3709 -2.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3873 -4.1780 -2.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1834 -1.2258 0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3702 -3.5523 0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9005 2.0002 0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0395 -1.9373 2.9348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6416 2.6942 1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2550 3.3904 0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2889 3.2767 -0.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3205 1.0569 0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6921 2.2760 1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8519 5.0346 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1381 4.6736 1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6415 3.3280 -2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8226 1.8080 -2.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1224 5.3369 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5979 5.3130 -1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1133 0.7525 -1.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2410 1.8728 -2.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7307 2.1329 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7199 0.0444 -0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4447 0.8696 2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3384 -1.5030 0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3337 -0.6185 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9574 -1.1686 3.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8176 -2.1109 2.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0961 0.5490 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0003 1.4869 0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8000 0.1929 -0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0731 0.3167 4.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9296 -0.7161 3.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8633 -1.3807 4.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9103 -1.4948 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9662 -3.0084 -1.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7218 1.8937 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0708 -1.4237 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1922 -3.5317 -2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0414 -4.9758 -2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2966 -4.5865 0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5571 -2.9969 0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2708 -3.5831 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9020 2.2734 0.7941 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9024 2.1149 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1977 2.6814 0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8285 -2.5842 3.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2082 -0.9191 3.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0733 -2.3082 3.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 34 1 0 0 0 0
2 39 1 0 0 0 0
3 35 1 0 0 0 0
3 40 1 0 0 0 0
4 38 1 0 0 0 0
4 41 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
6 23 1 0 0 0 0
6 56 1 0 0 0 0
7 18 1 0 0 0 0
7 21 2 0 0 0 0
8 20 2 0 0 0 0
8 21 1 0 0 0 0
9 36 2 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 42 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
11 43 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 16 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 55 1 0 0 0 0
20 22 1 0 0 0 0
21 26 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 57 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 29 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 30 2 0 0 0 0
26 31 1 0 0 0 0
27 32 2 0 0 0 0
27 33 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 36 1 0 0 0 0
30 68 1 0 0 0 0
31 37 2 0 0 0 0
31 69 1 0 0 0 0
32 35 1 0 0 0 0
32 70 1 0 0 0 0
33 34 2 0 0 0 0
33 71 1 0 0 0 0
34 38 1 0 0 0 0
35 38 2 0 0 0 0
36 72 1 0 0 0 0
37 73 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
40 77 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
41 80 1 0 0 0 0
41 81 1 0 0 0 0
41 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4,5-trimethoxy-N-[[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzamide
4.2 InChl
InChI=1S/C32H41N5O4/c1-6-20(7-2)26-17-27(36-31(35-26)21-8-11-33-12-9-21)25-19-37-13-10-22(25)14-24(37)18-34-32(38)23-15-28(39-3)30(41-5)29(16-23)40-4/h8-9,11-12,15-17,20,22,24-25H,6-7,10,13-14,18-19H2,1-5H3,(H,34,38)/t22-,24+,25-/m0/s1
4.3 InChlKey
UUHZXLGEEJQWSA-CAOCKLPOSA-N
4.4 Canonical SMILES
CCC(CC)C1=NC(=NC(=C1)[C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)C4=CC(=C(C(=C4)OC)OC)OC)C5=CC=NC=C5
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
