3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 0 0 0 0 0 0999 V2000
0.4708 2.8201 -2.4715 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8355 2.3941 -0.5799 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2157 -2.0843 -1.2294 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2233 -2.5500 -0.2067 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8403 -3.6683 -0.6176 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.5268 -3.2019 0.5007 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0493 -0.1096 1.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8819 0.7394 1.9889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8494 -1.1127 2.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1628 -0.5675 2.7594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7834 0.5380 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4168 1.4244 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1002 0.8559 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1984 1.9832 -1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9819 1.8941 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0469 2.9876 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8833 -0.2149 -0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5582 1.9001 0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5327 1.7565 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4330 2.5093 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3403 2.3729 -1.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5409 0.4067 0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7581 0.3944 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0960 -1.6202 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2157 3.9696 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6773 0.6557 1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4380 -0.7780 -0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7108 -0.2801 1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4716 -1.7138 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6081 -1.4648 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0236 -3.3829 -1.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9020 -4.4299 -1.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6669 -2.4233 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7152 -0.5180 0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3381 1.4535 2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7614 1.2342 1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8690 -2.1716 1.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9694 -0.9215 2.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0584 -1.0987 2.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1910 -0.4839 3.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7006 2.2735 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2409 0.5400 1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7909 -0.0335 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9689 1.1705 -1.8206 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1144 2.4652 -1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2143 2.7551 1.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0550 1.4558 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8727 3.3246 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2927 3.8721 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2542 2.5139 1.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0518 -0.1852 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0383 4.4222 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2978 4.1359 0.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1490 4.5032 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7725 1.5737 1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5623 -0.9930 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5903 -0.0718 1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3769 -2.6327 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4010 -4.5661 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2184 -5.1206 -0.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3872 -5.0025 -2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8001 -3.9886 -2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 24 1 0 0 0 0
3 31 2 0 0 0 0
4 5 1 0 0 0 0
4 24 2 0 0 0 0
5 31 1 0 0 0 0
5 59 1 0 0 0 0
6 33 3 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
18 20 2 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
20 25 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 28 1 0 0 0 0
26 55 1 0 0 0 0
27 29 2 0 0 0 0
27 56 1 0 0 0 0
28 30 2 0 0 0 0
28 57 1 0 0 0 0
29 30 1 0 0 0 0
29 58 1 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl]benzonitrile
4.2 InChl
InChI=1S/C27H29N5O/c1-17-14-24(22-4-3-5-22)25(26-29-18(2)30-31-26)15-23(17)27(33)32-12-10-21(11-13-32)20-8-6-19(16-28)7-9-20/h6-9,14-15,21-22H,3-5,10-13H2,1-2H3,(H,29,30,31)
4.3 InChlKey
BBGOSBDSLYHMRA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1C(=O)N2CCC(CC2)C3=CC=C(C=C3)C#N)C4=NNC(=N4)C)C5CCC5
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
