3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
-2.3966 0.7921 0.5031 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4459 0.7849 0.3997 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7618 2.1731 -0.7333 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7435 2.1666 -0.9067 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6267 0.7275 0.8318 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6896 0.7282 0.6175 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0146 0.6391 0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0066 -0.8614 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2542 1.3178 -0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2700 1.3052 -0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6013 -1.3234 -1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5702 -1.7087 1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6205 -2.6966 -1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5511 -3.0819 0.7857 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0443 -3.5759 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6047 1.3089 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6319 1.3045 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0224 0.7698 1.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1958 2.3880 0.0765 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.3640 1.2488 -1.2511 H 1 0 0 0 0 0 0 0 0 0 0 0
1.2292 2.3861 -0.0289 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3211 1.1348 -1.2943 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.0327 -0.6802 -1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0364 -1.3337 1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0774 -3.0814 -2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0003 -3.7666 1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0577 -4.6450 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4460 0.0150 1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5939 0.9921 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5458 0.0171 1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6471 0.9952 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
3 16 2 0 0 0 0
4 17 2 0 0 0 0
5 16 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 17 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 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
7 18 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 14 2 0 0 0 0
12 24 1 0 0 0 0
13 15 2 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
M ISO 4 19 2 20 2 21 2 22 2
4. 国际命名与标识
4.1 IUPAC Name
(3-carbamoyloxy-1,1,3,3-tetradeuterio-2-phenylpropyl) carbamate
4.2 InChl
InChI=1S/C11H14N2O4/c12-10(14)16-6-9(7-17-11(13)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,12,14)(H2,13,15)/i6D2,7D2
4.3 InChlKey
WKGXYQFOCVYPAC-KXGHAPEVSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N
4.5 lsomeric SMILES
[2H]C([2H])(C(C1=CC=CC=C1)C([2H])([2H])OC(=O)N)OC(=O)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
