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
3.8255 3.6754 -0.7055 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.7800 -1.4373 -1.4635 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.4974 -2.9194 -0.5222 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.9147 -1.7978 0.6766 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6770 1.8685 0.5418 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1051 1.7946 -0.0522 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1982 1.0616 -0.8590 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4529 -0.6815 0.5776 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2183 1.5823 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2504 2.7909 1.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1813 0.9677 -0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6597 2.2015 1.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0299 2.4237 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0698 1.3588 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3505 2.0788 -0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1725 0.2843 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9304 1.4465 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1357 -0.7023 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8936 0.4600 -1.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9963 -0.6144 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3113 -0.2664 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3031 -1.0621 -0.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0241 -1.6708 -0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4215 -2.3679 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5985 -1.9566 1.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5569 -2.8315 0.5169 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4705 -3.2674 -1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6543 -2.4195 2.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2045 2.5017 -1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8904 0.8745 -1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2751 3.7582 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0832 2.9756 2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1402 -0.0214 -0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5512 0.8399 -1.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3593 2.9088 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6640 1.3019 1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1201 3.2362 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2694 2.8754 1.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5126 0.2049 2.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8608 2.2772 -1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9802 1.3539 -1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2086 -1.5354 1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5536 0.5466 -1.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9683 -0.6854 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6287 -3.8471 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0874 -3.7879 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3639 -2.7015 -1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7863 -4.0139 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2049 -2.7112 2.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9531 -1.6247 2.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0713 -3.2745 1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 23 1 0 0 0 0
3 23 1 0 0 0 0
4 23 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 15 1 0 0 0 0
7 21 1 0 0 0 0
7 41 1 0 0 0 0
8 21 1 0 0 0 0
8 25 2 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 19 2 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
25 28 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4,6-dimethylpyridin-2-yl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbothioamide
4.2 InChl
InChI=1S/C20H23F3N4S/c1-14-11-15(2)24-18(12-14)25-19(28)27-9-7-26(8-10-27)13-16-3-5-17(6-4-16)20(21,22)23/h3-6,11-12H,7-10,13H2,1-2H3,(H,24,25,28)
4.3 InChlKey
PJNSZIQUFLWRLH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NC(=C1)NC(=S)N2CCN(CC2)CC3=CC=C(C=C3)C(F)(F)F)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
