3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 0 0 0 0 0 0999 V2000
5.3195 -1.3635 -1.1326 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2330 2.5711 0.0994 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7083 0.3107 -0.1044 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4840 -0.3091 0.1734 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6930 0.2527 -0.0589 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0948 -1.7921 0.8001 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5488 -4.5894 -0.4077 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1493 0.4394 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6138 1.0332 1.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6258 1.2734 -1.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1137 1.3268 1.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1251 1.5672 -1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5375 2.1923 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6004 -0.9908 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5183 -1.4022 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0232 0.8798 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1424 -1.0068 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6634 1.3512 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8632 1.4052 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8072 -0.7174 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3228 0.5364 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4086 1.1032 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8902 0.1275 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8543 1.6854 0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4256 -0.3289 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4887 1.9686 0.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0599 -0.0455 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3604 -3.2095 0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.2790 -0.2921 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3495 -3.9770 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3694 0.3920 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1025 1.9807 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1109 2.2393 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3864 0.7733 -2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6753 0.3849 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3729 1.8339 2.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7079 0.6558 -1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3834 2.2512 -2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0825 3.1861 0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6238 2.3360 0.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3127 -0.6237 -0.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4318 -1.6842 -1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8536 -2.2903 0.5557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7258 1.7118 -0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9450 0.6699 -1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4469 -1.8286 0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1860 -0.8860 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7739 1.7278 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3266 2.1817 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4593 -1.3971 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9983 -1.7617 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8845 -0.6722 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7641 1.1903 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8278 0.0264 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5224 2.3735 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7734 -1.2175 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1420 2.8645 1.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5983 -0.7268 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3585 -3.4150 0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3567 -3.4723 1.9545 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3896 -0.1705 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4753 -1.3395 0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0409 0.3220 0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 19 2 0 0 0 0
3 8 1 0 0 0 0
3 19 1 0 0 0 0
3 41 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
4 20 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 21 1 0 0 0 0
6 14 1 0 0 0 0
6 28 1 0 0 0 0
6 50 1 0 0 0 0
7 30 3 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 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 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 29 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 26 1 0 0 0 0
24 55 1 0 0 0 0
25 27 2 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
28 30 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-propylpiperazin-1-yl)benzamide
4.2 InChl
InChI=1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29)
4.3 InChlKey
LLCRBOWRJOUJAE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN1CCN(CC1)C2=CC=C(C=C2)C(=O)NC3(CCCCC3)C(=O)NCC#N
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
