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
-4.4748 2.2748 -0.1294 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.6751 0.4293 -0.3370 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5048 -0.8335 1.3777 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1624 0.4574 1.0215 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9433 -1.7426 -0.0864 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9585 -0.1868 0.7281 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4910 1.5238 0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2399 2.6905 -0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9552 1.0903 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0865 1.8974 1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0912 -1.5560 -1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2518 -0.9956 -0.8825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7691 -0.7228 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8849 -3.0566 0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2098 -1.8166 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5415 0.3455 -1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4575 -1.2964 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7893 0.8656 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7473 0.0447 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0478 0.5878 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1805 2.9720 -0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8328 3.5712 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4827 2.4085 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6140 1.9664 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1696 0.5471 -0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2743 0.4533 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4793 2.8873 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4588 1.2206 2.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9953 1.9326 1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9677 -2.5142 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5919 -0.8969 -1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9257 -3.1763 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6794 -3.1587 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0127 -3.8344 -0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0112 -2.8683 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1932 0.9971 -1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1829 -1.9637 0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9698 1.9140 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6783 -0.2646 1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 13 2 0 0 0 0
4 6 1 0 0 0 0
4 39 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 20 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 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 19 2 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[[4-[(Z)-C-chloro-N-hydroxycarbonimidoyl]phenyl]methyl]-N-methylcarbamate
4.2 InChl
InChI=1S/C14H19ClN2O3/c1-14(2,3)20-13(18)17(4)9-10-5-7-11(8-6-10)12(15)16-19/h5-8,19H,9H2,1-4H3/b16-12-
4.3 InChlKey
UUMDVWHEIMROHJ-VBKFSLOCSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N(C)CC1=CC=C(C=C1)C(=NO)Cl
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N(C)CC1=CC=C(C=C1)/C(=N/O)/Cl
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
