3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
2.9054 0.4738 -0.7453 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5880 0.3776 1.1366 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2022 -0.9989 -0.6869 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5673 2.3376 0.0638 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0395 -1.7160 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3917 -2.4661 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1393 -3.0997 -0.7980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8272 -3.6488 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2094 -0.8117 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5854 -0.2007 1.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9632 -0.6059 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8727 -0.0113 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6866 1.5064 -0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7152 0.6161 1.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0932 0.2109 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4691 0.8221 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7756 2.6979 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7785 1.8963 -1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3015 0.9620 1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6269 1.6584 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1823 -2.0659 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4627 -2.7226 1.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1500 -3.5204 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2019 -3.2060 -1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5915 -4.6441 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8830 -3.6248 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5447 -1.2136 -1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0107 -0.3377 2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6789 -1.0723 -2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9947 1.0872 2.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6701 0.3624 -2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3726 3.5937 0.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1228 2.5700 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1303 2.9173 -0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4232 2.6895 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4048 1.0315 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3399 2.2412 -2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1188 1.6108 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7131 -0.0422 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6098 0.9003 1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 12 2 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 27 1 0 0 0 0
4 20 3 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
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
11 15 2 0 0 0 0
11 29 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
16 20 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[1-(4-cyanophenyl)cyclobutyl]carbamate
4.2 InChl
InChI=1S/C16H20N2O2/c1-15(2,3)20-14(19)18-16(9-4-10-16)13-7-5-12(11-17)6-8-13/h5-8H,4,9-10H2,1-3H3,(H,18,19)
4.3 InChlKey
MVZPOTHSWMRTJZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC1(CCC1)C2=CC=C(C=C2)C#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
