3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 0 0 0 0 0 0999 V2000
2.3438 0.4866 -0.3935 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3228 -0.6644 1.3212 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0542 1.6404 0.6858 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7541 -1.7136 -0.0376 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7600 1.4875 0.1817 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1119 1.6411 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7501 2.0413 1.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7497 2.7567 -1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5953 1.2912 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8411 -1.6182 -1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5149 -1.1234 -0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5388 -0.6313 0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8021 -3.0054 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3950 -1.9767 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8945 0.1889 -1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6547 -1.5176 0.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1544 0.6479 -0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0345 -0.2052 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3476 0.2742 0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0948 3.0608 1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1961 1.4150 2.1712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6643 2.0169 1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6767 2.9765 -0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3007 3.6792 -0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9624 2.4527 -2.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2019 2.2046 -0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7999 0.7287 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9884 0.7037 0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2692 -0.9573 -1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7516 -2.5998 -1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8753 -3.1623 1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6337 -3.0349 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9419 -3.8011 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1266 -3.0080 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2215 0.8650 -1.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3314 -2.1955 0.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4232 1.6748 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0056 -0.4427 0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2454 2.5652 0.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 5 1 0 0 0 0
3 39 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 19 2 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
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[[4-[(E)-hydroxyiminomethyl]phenyl]methyl]-N-methylcarbamate
4.2 InChl
InChI=1S/C14H20N2O3/c1-14(2,3)19-13(17)16(4)10-12-7-5-11(6-8-12)9-15-18/h5-9,18H,10H2,1-4H3/b15-9+
4.3 InChlKey
WKSRJEIRMWCSMS-OQLLNIDSSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N(C)CC1=CC=C(C=C1)C=NO
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N(C)CC1=CC=C(C=C1)/C=N/O
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
