3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
7.9602 0.1704 0.0845 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.0575 -0.0815 0.0245 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4890 -1.7451 -0.0180 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6793 0.3615 -0.0492 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8894 0.5213 0.0106 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3994 2.9412 0.0319 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4391 -0.8695 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2961 0.4078 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9042 -0.5937 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4919 0.5001 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3608 1.6380 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7547 1.6842 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4412 -0.7764 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8351 -0.7303 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6160 -0.4224 -1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5626 -0.5068 1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9861 -0.1646 -1.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9327 -0.2490 1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6445 -0.0778 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7722 -0.5536 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0917 -1.0727 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4379 -0.3809 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2059 -1.4447 -0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1742 -1.5043 0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1784 1.2449 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2143 2.5617 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0290 -1.7551 -0.0674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3304 -1.6906 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1145 -0.4855 -2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0192 -0.6361 2.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3315 1.4343 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5407 -0.0306 -2.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4456 -0.1808 2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4050 3.0210 0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8407 3.7849 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0066 -1.6843 -0.8851 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.9877 -1.7122 0.9035 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.5306 0.2496 0.9354 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.5492 0.2771 -0.8232 H 1 0 0 0 0 0 0 0 0 0 0 0
-9.2527 -1.1103 0.0422 H 1 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 20 2 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 25 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
5 31 1 0 0 0 0
6 12 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
13 14 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
M ISO 5 36 2 37 2 38 2 39 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
1,1,2,2,2-pentadeuterioethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
4.2 InChl
InChI=1S/C16H18FN3O2/c1-2-22-16(21)20-15-8-7-13(9-14(15)18)19-10-11-3-5-12(17)6-4-11/h3-9,19H,2,10,18H2,1H3,(H,20,21)/i1D3,2D2
4.3 InChlKey
PCOBBVZJEWWZFR-ZBJDZAJPSA-N
4.4 Canonical SMILES
CCOC(=O)NC1=C(C=C(C=C1)NCC2=CC=C(C=C2)F)N
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])OC(=O)NC1=C(C=C(C=C1)NCC2=CC=C(C=C2)F)N
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
