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
2.7082 5.3431 -0.6857 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0683 5.1796 0.7331 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9063 0.8556 0.9550 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8256 -1.1902 -1.7821 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0064 -0.0310 0.6188 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2473 0.6143 2.6956 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4321 -0.4111 -0.9256 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4895 0.6132 2.0930 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8625 -2.2369 -1.7223 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5510 -0.0471 -2.3667 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3974 -0.4871 -0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7629 -1.8927 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4161 0.5473 -1.2359 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6123 -2.1146 -3.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4056 -0.6605 -3.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3334 -1.5887 -2.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2960 -2.4216 -1.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3720 0.2253 1.7963 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8262 -1.6550 -0.5004 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3243 0.2238 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9174 0.0715 1.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3681 0.0690 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7959 -2.4518 0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1376 1.8746 -0.8209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4174 0.7377 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5442 -1.0002 3.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2013 1.3990 2.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1763 2.6484 -1.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8278 2.7682 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2179 3.5488 -0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8615 3.6820 0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9615 4.4522 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3213 -3.2381 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1636 -2.4000 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2143 -3.9722 2.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0565 -3.1343 0.8582 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5817 -3.9204 1.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4611 -3.2457 -1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8871 0.7378 -2.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2223 -0.5803 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1846 -2.0318 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5730 -2.6321 -0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0011 1.3872 -1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7536 0.9972 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6746 -2.3650 -2.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1809 -2.7833 -3.8071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8651 -0.6372 -4.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3561 -0.1372 -3.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8662 -0.7031 -2.9443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0576 -2.1587 -3.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8202 -3.3557 -1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1400 -2.7198 -2.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -1.3869 0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4189 -0.2663 1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9365 -0.4082 -1.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3490 0.3293 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4225 -0.9651 -0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1819 0.7290 -1.0332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9297 1.4475 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9989 -1.9658 2.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4586 -1.1373 3.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8969 -0.7094 4.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5972 1.8209 3.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3477 2.1440 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1274 1.2444 2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7660 3.2736 -2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5952 1.9627 -2.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3894 2.1620 0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5637 3.3961 -0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4860 2.9427 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6460 4.1616 -1.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4436 4.3937 1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2528 3.1220 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2579 -3.2881 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5633 -1.8112 -0.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8447 -4.5848 2.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1211 -3.0974 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2769 -4.4930 2.5151 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
4. 国际命名与标识
4.1 IUPAC Name
4,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-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
4.3 InChlKey
GSNHKUDZZFZSJB-HLMSNRGBSA-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
CC1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3CC[C@@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C
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
