3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-1.8139 -1.6198 -0.2155 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0391 -2.4573 0.9482 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0758 -0.2479 0.1562 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6762 0.9240 0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5335 -0.2076 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2160 1.9923 -0.7012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1665 0.9196 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8891 1.0267 0.7497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1578 -1.3006 -0.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5677 -1.5187 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9685 3.1635 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5572 0.9575 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6416 2.1979 0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5485 -1.2629 -0.5728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1813 3.2662 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2481 -0.1337 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4719 -2.8848 -0.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8220 -2.8143 -0.7601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6807 1.9383 -1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6790 1.7572 0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2623 0.2334 1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6403 -2.1756 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6190 3.9894 -1.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1040 1.8295 0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5820 2.2815 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0864 -2.1090 -0.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7682 4.1774 -0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3311 -0.1051 -0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8618 -3.6654 -0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6055 -3.1131 0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3539 -3.7659 -0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4363 -2.0241 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7060 -2.5681 -1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
8 13 2 0 0 0 0
8 21 1 0 0 0 0
9 14 2 0 0 0 0
9 22 1 0 0 0 0
11 15 2 0 0 0 0
11 23 1 0 0 0 0
12 16 2 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl N,N-diphenylcarbamate
4.2 InChl
InChI=1S/C15H15NO2/c1-2-18-15(17)16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12H,2H2,1H3
4.3 InChlKey
HKTSLDUAGCAISP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)N(C1=CC=CC=C1)C2=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
