3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
0.6022 3.5304 -1.5622 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6804 1.9177 -0.5377 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2859 -1.5774 -1.4434 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3665 -2.9188 -1.4211 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1646 -2.5176 -0.0426 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4464 1.4338 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0478 2.3182 -0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0569 0.7632 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7480 0.5343 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5026 2.5318 -0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7316 1.9542 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7576 -0.7433 0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8837 1.0205 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5589 2.7063 0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0612 0.6330 -0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2180 0.0636 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9028 -1.5347 0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0287 0.2289 -0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0452 0.8156 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7157 2.1369 1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0382 -1.0488 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5358 -1.3009 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2295 4.1234 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1408 -2.4564 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2930 0.2398 1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6974 -3.4938 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3154 -2.5479 1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2115 -1.8593 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6669 -4.9530 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4906 2.0364 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3868 1.9845 -1.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2372 3.3872 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5069 0.6498 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0241 -0.1656 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8821 -1.1316 1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8915 2.0159 -0.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4231 0.0497 -1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8953 -2.5280 1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9066 0.6223 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3604 2.7249 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4035 4.7736 0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1879 4.2181 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8490 4.4948 1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9799 -0.0852 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8314 0.9740 1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0580 -0.6078 2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8974 -3.3774 -2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3541 -2.0440 1.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1055 -3.5864 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8249 -2.0755 2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6404 -5.3272 -0.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2659 -5.4785 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0620 -5.2162 0.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 4 1 0 0 0 0
3 22 2 0 0 0 0
4 26 1 0 0 0 0
4 47 1 0 0 0 0
5 28 3 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 30 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 17 1 0 0 0 0
12 35 1 0 0 0 0
13 18 2 0 0 0 0
13 36 1 0 0 0 0
14 20 1 0 0 0 0
14 23 1 0 0 0 0
15 16 2 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
17 21 2 0 0 0 0
17 38 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
19 20 2 0 0 0 0
19 25 1 0 0 0 0
20 40 1 0 0 0 0
21 28 1 0 0 0 0
22 24 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 29 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[1-[5-(4,5-dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile
4.2 InChl
InChI=1S/C24H24N4O/c1-14-9-15(2)22(10-21(14)23-16(3)17(4)26-27-23)24(29)28-12-20(13-28)19-7-5-18(11-25)6-8-19/h5-10,20H,12-13H2,1-4H3,(H,26,27)
4.3 InChlKey
ICDQFUFDAFKCAX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1C2=NNC(=C2C)C)C(=O)N3CC(C3)C4=CC=C(C=C4)C#N)C
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
