3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-0.5984 3.7678 0.1275 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0256 -1.2860 -0.5251 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6355 -0.1530 1.4473 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1226 0.8510 0.4821 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9426 1.6713 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2889 2.7730 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3177 2.7918 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0687 0.8460 -0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6450 -0.0485 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5992 -0.2287 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0621 -0.4662 -0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1265 0.2898 -0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3107 -1.6095 0.5049 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5584 -2.3910 0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4395 -0.0975 -0.4774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6235 -1.9969 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6880 -1.2409 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9830 -3.4725 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3532 3.0182 0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8673 2.6966 1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7550 2.7478 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8478 3.0447 -1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9151 1.4929 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7360 0.3853 -1.6275 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1352 0.3155 1.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6382 0.4006 -1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0213 -0.9484 -0.6202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9468 1.1834 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4900 -2.2060 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7906 -2.7817 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4232 -2.0572 0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2683 0.4913 -0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8171 -2.8868 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7102 -1.5424 0.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3958 -4.3346 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1320 -3.8037 -1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7376 -3.0913 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 10 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 28 1 0 0 0 0
13 16 2 0 0 0 0
13 29 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 2 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 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
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[3-(benzylamino)oxetan-3-yl]acetate
4.2 InChl
InChI=1S/C14H19NO3/c1-2-18-13(16)8-14(10-17-11-14)15-9-12-6-4-3-5-7-12/h3-7,15H,2,8-11H2,1H3
4.3 InChlKey
UNDXXTHRTOJMJR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CC1(COC1)NCC2=CC=CC=C2
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
