3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
-3.6958 2.5729 0.5263 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8135 0.2967 -1.2120 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6639 -1.9987 -0.6002 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5866 -0.3287 0.9126 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9928 0.5976 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1246 -0.3707 1.1204 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3668 -0.6453 -0.2135 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2207 0.2544 -1.4356 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4980 0.4010 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7532 2.0598 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8682 -1.4383 2.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1512 -0.4296 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6722 0.8268 0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0110 -1.4900 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0531 1.0231 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3918 -1.2939 -0.4523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9130 -0.0373 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8097 0.5941 1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0516 -0.0809 1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4957 -0.7322 -1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 0.9811 -2.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0842 0.6369 0.4945 H 1 0 0 0 0 0 0 0 0 0 0 0
4.8533 1.0491 -1.2109 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7253 -0.6338 -0.6843 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2553 2.2910 1.2066 H 1 0 0 0 0 0 0 0 0 0 0 0
1.6909 2.2960 0.3789 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1491 2.7474 -0.4967 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3679 -1.1740 3.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2025 -1.5235 2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2323 -2.4256 1.8903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2526 -2.1591 -1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0051 1.6566 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6557 -2.4892 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0619 -2.1201 -0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9911 0.1006 -0.1290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 7 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
7 12 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 16 2 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
M ISO 6 22 2 23 2 24 2 25 2 26 2 27 2
4. 国际命名与标识
4.1 IUPAC Name
2-(3-chlorophenyl)-3-methyl-5,5-bis(trideuteriomethyl)morpholin-2-ol
4.2 InChl
InChI=1S/C13H18ClNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/i2D3,3D3
4.3 InChlKey
RCOBKSKAZMVBHT-XERRXZQWSA-N
4.4 Canonical SMILES
CC1C(OCC(N1)(C)C)(C2=CC(=CC=C2)Cl)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C1(COC(C(N1)C)(C2=CC(=CC=C2)Cl)O)C([2H])([2H])[2H]
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
