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
3.6286 -2.6231 0.3868 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8872 -0.1679 -1.3091 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6862 2.0482 -0.5600 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5062 0.2594 0.9865 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9870 -0.5759 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0358 0.2880 1.0927 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3778 0.6814 -0.2615 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3080 -0.1240 -1.4258 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7194 -2.0667 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5058 -0.3679 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6849 1.2400 2.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1356 0.4470 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6336 -0.8322 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0113 1.5143 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0113 -1.0447 0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3890 1.3017 -0.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8889 0.0222 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7138 -0.7133 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9103 -0.0627 1.8657 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5841 -0.7904 -2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6186 0.8851 -1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1748 -2.6908 -0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6520 -2.3086 0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1475 -2.3778 1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7522 0.6858 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9180 -0.9472 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0269 -0.6821 0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0342 2.2610 2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1414 0.9018 3.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3966 1.2781 2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5669 2.2489 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9560 -1.6711 0.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6571 2.5231 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0727 2.1324 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9648 -0.1284 -0.0684 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
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2-(3-chlorophenyl)-3,5,5-trimethylmorpholin-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/t9-,13+/m1/s1
4.3 InChlKey
RCOBKSKAZMVBHT-RNCFNFMXSA-N
4.4 Canonical SMILES
CC1C(OCC(N1)(C)C)(C2=CC(=CC=C2)Cl)O
4.5 lsomeric SMILES
C[C@@H]1[C@](OCC(N1)(C)C)(C2=CC(=CC=C2)Cl)O
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
