3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
-1.3512 1.0754 -3.3498 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4316 1.1919 -0.7176 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6153 0.4991 -1.6780 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2763 -1.9770 0.3671 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4944 -0.7869 0.9793 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2888 0.3709 0.4961 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4737 1.1830 1.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5925 2.2212 1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4885 3.0744 0.4846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4769 2.2102 -0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1068 -0.9122 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6766 0.9338 -1.8203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4868 -2.1560 0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4918 -0.8772 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5746 0.7419 -0.6650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2600 -3.3104 0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5796 -0.1905 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6382 -3.1680 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4947 1.9463 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5190 0.0843 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6831 -1.4106 -1.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4166 2.2235 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4157 1.2964 1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6870 -2.3103 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5596 -1.9533 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2725 -0.0076 0.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5442 1.7292 1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6241 0.5176 2.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5301 2.8655 2.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5715 1.7346 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3265 3.7789 0.4434 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5685 3.6705 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4425 1.7131 -0.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3374 2.8885 -1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4040 -2.2450 0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0517 0.0480 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9605 -0.0462 -2.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7984 -4.2904 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2860 -4.0373 0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7493 2.6993 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9907 -1.6990 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3656 3.1636 1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1265 1.5381 2.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7802 -3.2594 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3639 -2.6170 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
3 37 1 0 0 0 0
4 14 1 0 0 0 0
4 18 2 0 0 0 0
5 20 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 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 13 1 0 0 0 0
11 14 2 0 0 0 0
13 16 2 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 41 1 0 0 0 0
22 23 2 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-pyridin-3-yl-N-quinolin-5-ylpiperidine-1-carbothioamide
4.2 InChl
InChI=1S/C20H20N4S/c25-20(23-18-9-3-8-17-16(18)7-5-12-22-17)24-13-2-1-10-19(24)15-6-4-11-21-14-15/h3-9,11-12,14,19H,1-2,10,13H2,(H,23,25)/t19-/m0/s1
4.3 InChlKey
PJZDEDCUUMLPMY-IBGZPJMESA-N
4.4 Canonical SMILES
C1CCN([C@@H](C1)C2=CN=CC=C2)C(=S)NC3=CC=CC4=C3C=CC=N4
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
