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 -2.6233 0.3843 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.8880 -0.1661 -1.3098 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6871 2.0488 -0.5565 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5050 0.2574 0.9879 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9874 -0.5749 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0346 0.2852 1.0929 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3778 0.6813 -0.2611 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3089 -0.1213 -1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7213 -2.0666 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5060 -0.3650 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6818 1.2345 2.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1358 0.4470 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6334 -0.8321 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0113 1.5146 -0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0111 -1.0445 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3888 1.3023 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8888 0.0228 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7166 -0.7167 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 1.2080 0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6191 0.8882 -1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5857 -0.7865 -2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6542 -2.3103 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1818 -2.6896 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1449 -2.3756 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7540 0.6858 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0239 -0.6670 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9214 -0.9552 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3984 1.2545 2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1551 0.9042 3.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0110 2.2614 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5667 2.2576 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9557 -1.6712 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6569 2.5235 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0725 2.1331 -0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9647 -0.1277 -0.0668 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
(2S,3S)-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+/m0/s1
4.3 InChlKey
RCOBKSKAZMVBHT-TVQRCGJNSA-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
