3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
2.4394 0.9102 -0.2152 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6572 1.0622 0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6298 2.8681 -0.1748 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3144 2.0105 1.6283 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3343 2.9055 -0.4369 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1805 2.1709 -0.6315 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3523 -1.2869 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6641 -0.1723 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6595 0.1814 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5318 0.5802 1.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0742 -1.9020 1.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3478 -2.0189 -1.1866 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8248 0.5040 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5423 -1.5392 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7883 -3.2668 1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0617 -3.3837 -1.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5569 2.2755 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8773 -0.1953 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5949 -2.2384 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7820 -4.0076 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7623 -1.5665 -0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5715 1.7720 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1341 4.3372 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1445 0.4903 0.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3454 0.4048 -0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9183 1.4249 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9760 -0.0757 1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0739 -1.3339 2.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5620 -1.5426 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9242 1.5723 0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6365 -2.0720 0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5696 -3.7526 2.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0560 -3.9606 -2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7861 0.3278 -0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5052 -3.3059 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0677 1.9481 -1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5588 -5.0702 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5817 -2.1110 -1.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7603 4.5836 -1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0761 4.8661 -0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4085 4.6523 0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 10 1 0 0 0 0
2 22 1 0 0 0 0
3 17 2 0 0 0 0
4 22 2 0 0 0 0
5 6 1 0 0 0 0
5 17 1 0 0 0 0
5 23 1 0 0 0 0
6 22 1 0 0 0 0
6 36 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
11 28 1 0 0 0 0
12 16 2 0 0 0 0
12 29 1 0 0 0 0
13 18 1 0 0 0 0
13 30 1 0 0 0 0
14 19 2 0 0 0 0
14 31 1 0 0 0 0
15 20 2 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
18 21 2 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-methyl-N-(phenylmethoxycarbonylamino)carbamate
4.2 InChl
InChI=1S/C17H18N2O4/c1-19(17(21)23-13-15-10-6-3-7-11-15)18-16(20)22-12-14-8-4-2-5-9-14/h2-11H,12-13H2,1H3,(H,18,20)
4.3 InChlKey
XKOYHHVVJGYROX-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C(=O)OCC1=CC=CC=C1)NC(=O)OCC2=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
