3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 0 0 0 0 0 0999 V2000
4.0088 -0.5216 0.2778 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2196 1.4760 0.7734 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7214 -0.8187 0.3191 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4948 1.1532 0.6430 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8200 -1.0484 0.1984 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4262 -0.9870 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6065 0.2865 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0010 0.3917 -0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3601 -0.8650 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2133 0.2254 0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3274 -2.1385 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7206 -2.0775 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5862 0.9033 -1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3498 -0.3103 -0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7394 -0.0218 0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9579 2.5470 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4072 -1.1968 -0.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1731 3.4474 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7190 -0.4449 -0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0789 1.2311 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3182 1.1461 0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1578 -3.0904 -0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2942 -2.9844 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2193 -1.9636 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3775 1.5171 -2.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6825 1.5183 -1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3742 0.0703 -2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1406 0.3629 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6158 -0.6829 0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3161 -1.1819 -0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7379 2.1685 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0932 3.1141 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5973 -2.2752 -0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8080 -0.9637 -1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0019 4.2890 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0490 2.8885 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4164 3.8372 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2781 -0.7205 -1.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3359 -0.6580 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5433 0.6358 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 15 1 0 0 0 0
2 7 1 0 0 0 0
2 16 1 0 0 0 0
3 9 1 0 0 0 0
3 17 1 0 0 0 0
4 15 2 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
5 24 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
9 12 1 0 0 0 0
10 21 1 0 0 0 0
11 12 2 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl N-(3,4-diethoxyphenyl)carbamate
4.2 InChl
InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16)
4.3 InChlKey
LNJNFVJKDJYTEU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC
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
