3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-2.3240 0.4968 0.2798 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1475 -1.5507 -0.7466 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3036 -0.4981 0.1229 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1679 -0.1458 0.8896 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1101 0.5353 -0.9403 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6206 -0.5130 0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4996 0.5319 0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8049 -1.3910 -0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9718 -0.0320 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6361 -0.5982 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7338 0.4927 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3074 1.7858 0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3475 -0.7231 0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9584 0.4304 -1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1302 0.3827 0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4533 0.7964 -1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7266 -0.9587 1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1190 0.8612 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6544 1.3943 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0963 -1.3904 -1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6365 -2.4156 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3148 -0.5474 1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3889 1.8570 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1057 1.8552 1.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8330 2.6598 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4357 -0.6101 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9509 -0.8383 1.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1880 -1.6717 0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9941 0.6961 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7948 -0.5543 -1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2999 1.1335 -2.0048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1715 0.4142 0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8646 1.2688 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 10 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
4 22 1 0 0 0 0
5 9 2 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3-(1H-imidazol-2-yl)azetidine-1-carboxylate
4.2 InChl
InChI=1S/C11H17N3O2/c1-11(2,3)16-10(15)14-6-8(7-14)9-12-4-5-13-9/h4-5,8H,6-7H2,1-3H3,(H,12,13)
4.3 InChlKey
MYJQGRRBPAEGGW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC(C1)C2=NC=CN2
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
