3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 1 0 0 0 0 0999 V2000
0.4514 -1.4707 -0.5121 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7832 -2.9611 -1.1458 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3659 0.0781 0.7928 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6574 1.1923 -1.2940 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2879 1.7737 -0.4622 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8076 2.0625 1.7677 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7913 -2.1349 0.0207 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3583 -2.0174 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3657 -0.7722 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5195 -0.7081 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6197 0.6264 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5121 -1.2765 0.6777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7125 1.3926 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6051 -0.5104 1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7052 0.8243 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8583 1.3399 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8353 2.5617 -1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4130 -2.6102 0.7876 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.3195 -1.4044 1.4329 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0324 -3.0140 0.7606 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7950 -0.3132 -1.1657 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.3941 -0.9027 -0.7091 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4516 -2.3170 0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4383 -3.8321 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8565 2.4339 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3790 -0.9533 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5569 1.4198 1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0220 2.8464 -2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7319 2.7061 -2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8213 3.2133 -0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1333 3.0223 1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4422 1.6589 2.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 24 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
5 16 2 0 0 0 0
6 16 1 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 13 2 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 15 2 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
M ISO 5 18 2 19 2 20 2 21 2 22 2
4. 国际命名与标识
4.1 IUPAC Name
[1,1,2,3,3-pentadeuterio-2-hydroxy-3-(2-methoxyphenoxy)propyl] carbamate
4.2 InChl
InChI=1S/C11H15NO5/c1-15-9-4-2-3-5-10(9)16-6-8(13)7-17-11(12)14/h2-5,8,13H,6-7H2,1H3,(H2,12,14)/i6D2,7D2,8D
4.3 InChlKey
GNXFOGHNGIVQEH-RORPNYJOSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1OCC(COC(=O)N)O
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])(C([2H])([2H])OC(=O)N)O)OC1=CC=CC=C1OC
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
