3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
6.0149 0.5376 -1.3802 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6989 0.2335 -0.0798 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5423 0.5855 0.3068 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9131 -0.5076 0.3842 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7986 -0.3449 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2341 -0.3438 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2822 -1.3500 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6685 0.0563 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9102 0.7628 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2241 -1.2837 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5554 1.2222 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2534 1.5128 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5533 -0.8800 0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6883 1.6985 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9885 -0.6938 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5625 -0.3180 -0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6728 -1.4829 0.3533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0041 1.0233 0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0258 -0.0608 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3087 -0.3669 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6091 -0.6560 1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5863 0.4471 -0.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9696 -0.6981 0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0028 -1.2389 -1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3742 -2.3784 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6710 0.0383 1.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9353 0.8574 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3094 1.6997 0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1669 -1.3447 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6772 -2.1390 0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5204 1.3304 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2411 2.1753 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2316 1.5858 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7014 2.3650 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2319 -1.8322 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5522 -0.9839 1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0771 2.6416 0.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6854 1.7879 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0063 -0.7561 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5683 -1.5394 0.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5920 -0.3017 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0569 -2.4233 -0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7079 -1.5891 1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0626 1.0793 1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6184 1.8472 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0432 -0.9316 1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1560 -0.2285 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4142 0.3092 1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3099 -1.4021 0.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 9 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 16 1 0 0 0 0
4 19 1 0 0 0 0
4 46 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 17 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 18 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[4-(cyclopropylmethyl)piperazin-1-yl]cyclohexyl]acetamide
4.2 InChl
InChI=1S/C16H29N3O/c1-13(20)17-15-4-6-16(7-5-15)19-10-8-18(9-11-19)12-14-2-3-14/h14-16H,2-12H2,1H3,(H,17,20)
4.3 InChlKey
RKDOUGDECLHTQZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NC1CCC(CC1)N2CCN(CC2)CC3CC3
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
