3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
1.4243 -5.1971 -0.7948 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0542 -5.3284 0.6388 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2195 -0.8655 -1.0543 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5662 1.1687 1.6369 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6231 -0.0575 -0.7955 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9734 -0.7803 -2.3581 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7098 0.4234 0.8209 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6819 -0.8238 -2.8441 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5701 2.2362 1.4742 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3427 0.0879 2.2715 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1320 0.4616 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4435 1.8335 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1910 -0.5542 1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3617 2.2251 2.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2100 0.7980 3.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5794 1.5882 2.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5406 2.4262 1.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9174 -0.3187 -1.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0928 1.6560 0.3792 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8874 -0.3870 -1.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0484 -0.0975 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4208 -0.2536 -1.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0611 2.4580 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4446 -1.8543 0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7175 -0.7320 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6176 1.3393 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2007 -1.1100 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4843 -2.6295 1.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1531 -2.7504 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5423 -3.5481 0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2029 -3.6822 -1.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3037 -4.4529 -0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5880 3.2290 -1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4262 2.4254 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4801 3.9676 -2.3043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3183 3.1639 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8452 3.9350 -2.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1426 3.2239 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7134 -0.6880 2.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9794 0.6306 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8391 1.9020 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2278 2.5911 0.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8127 -1.3468 1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5243 -1.0819 0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9328 2.9313 3.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4133 2.4974 2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1794 0.3119 3.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6988 0.8236 4.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1153 0.7100 2.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2872 2.1638 3.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3755 2.7346 2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0652 3.3562 1.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2574 1.3725 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7297 -0.2700 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2049 0.4339 1.7084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1553 0.4124 -2.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9060 0.1229 -1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9819 -1.2325 -2.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2267 -1.4120 1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4290 1.4741 0.4387 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.8408 2.0787 -0.0628 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.0089 1.5549 -1.2846 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.8341 -2.1380 -0.3163 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.9875 -0.9586 0.3339 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.6493 -1.0056 -1.4070 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8905 -1.9442 2.2653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0752 -3.2414 2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8914 -3.3650 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7140 -2.1453 -0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9715 -4.1601 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8082 -2.9557 0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5942 -3.1361 -1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7977 -4.3934 -1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5264 3.2642 -1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8245 1.8487 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1117 4.5685 -3.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3809 3.1419 -0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5398 4.5108 -2.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 32 1 0 0 0 0
3 25 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 18 2 0 0 0 0
7 19 1 0 0 0 0
7 25 1 0 0 0 0
7 55 1 0 0 0 0
8 20 2 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 38 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 19 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 21 1 0 0 0 0
19 23 1 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
21 54 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 33 2 0 0 0 0
23 34 1 0 0 0 0
24 25 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
24 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 30 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 31 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 32 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 32 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
33 35 1 0 0 0 0
33 74 1 0 0 0 0
34 36 2 0 0 0 0
34 75 1 0 0 0 0
35 37 2 0 0 0 0
35 76 1 0 0 0 0
36 37 1 0 0 0 0
36 77 1 0 0 0 0
37 78 1 0 0 0 0
M ISO 6 60 2 61 2 62 2 63 2 64 2 65 2
4. 国际命名与标识
4.1 IUPAC Name
4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-[3-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-5-methyl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
4.2 InChl
InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25?,26-/m0/s1/i1D3,2D3
4.3 InChlKey
GSNHKUDZZFZSJB-ICIYIAOWSA-N
4.4 Canonical SMILES
CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C)C([2H])([2H])[2H]
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
