3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
-0.9551 1.5517 1.4553 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5885 2.9954 -0.2176 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3618 -0.8257 0.3807 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2048 -0.0131 -1.4293 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1210 -0.7064 0.5017 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2916 1.6469 -0.4862 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7654 -0.4393 0.0891 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2138 -1.3903 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6486 -1.1884 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4895 1.0148 0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4432 -0.2931 1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1471 -1.9020 -0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7695 -0.1065 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4734 -1.7156 -1.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2261 -0.4710 -0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2845 -0.8180 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8553 3.2949 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5918 -0.6342 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7067 -0.5619 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0789 -2.4312 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1431 -1.2750 1.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2831 -1.0420 1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0548 0.2636 1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5224 -2.6014 -1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4010 0.5926 1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8744 -2.2688 -1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7195 1.2138 -1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3170 -0.6724 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8279 3.1688 -1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6343 2.6626 -0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0926 4.3390 -0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7290 0.4243 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6041 -1.2430 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4107 -0.9557 0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 6 1 0 0 0 0
2 17 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 15 2 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
13 16 2 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl N-[(2R)-1-(methoxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
4.2 InChl
InChI=1S/C12H16N2O4/c1-17-12(16)13-10(11(15)14-18-2)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,13,16)(H,14,15)/t10-/m1/s1
4.3 InChlKey
UPCAUQHSJMAOFY-SNVBAGLBSA-N
4.4 Canonical SMILES
COC(=O)NC(CC1=CC=CC=C1)C(=O)NOC
4.5 lsomeric SMILES
COC(=O)N[C@H](CC1=CC=CC=C1)C(=O)NOC
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
