3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
-5.9042 -1.8024 0.6314 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7921 -2.0444 -1.2909 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9227 -1.3695 0.1039 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4652 -0.1312 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3272 -0.9954 0.7071 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6937 1.8783 -0.3968 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9505 -1.8863 -0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4622 -0.7359 1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9369 -0.7919 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4610 0.3658 0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6326 0.8686 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2429 0.3803 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4387 -1.5013 -0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6882 0.5460 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6931 -0.0215 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8296 2.3328 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0851 0.8978 -1.6881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6477 -0.5316 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7382 0.3102 1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4480 -0.0061 -1.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4386 -0.1465 1.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1484 -0.4627 -0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8921 -0.1316 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0978 0.5576 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8849 2.5149 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1029 1.9063 -0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4709 -2.6905 -0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5068 -2.3266 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6893 -0.3043 1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9607 -1.5253 1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4403 -0.0456 -1.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7475 -1.2386 -1.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9432 0.7180 1.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9325 1.2171 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7131 0.3257 0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5555 -0.0116 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6187 -1.0633 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6661 2.4105 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8444 2.6946 0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1241 3.0133 -0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1145 1.2645 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0598 -0.1031 -2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4522 1.5640 -2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0328 -0.9744 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3363 0.6054 2.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7871 0.0354 -2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0568 -0.1965 2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5690 -0.7151 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0409 0.0587 0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8344 3.5650 -0.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0307 2.4636 -0.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 13 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 13 1 0 0 0 0
5 18 1 0 0 0 0
5 44 1 0 0 0 0
6 14 1 0 0 0 0
6 25 2 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
14 23 2 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-tert-butylphenyl)-4-(3-chloropyridin-2-yl)piperazine-1-carboxamide
4.2 InChl
InChI=1S/C20H25ClN4O/c1-20(2,3)15-6-8-16(9-7-15)23-19(26)25-13-11-24(12-14-25)18-17(21)5-4-10-22-18/h4-10H,11-14H2,1-3H3,(H,23,26)
4.3 InChlKey
ROGUAPYLUCHQGK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=C(C=CC=N3)Cl
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
