3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
3.4375 -2.9456 -0.2262 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7325 0.1681 1.8290 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0879 2.3594 0.3978 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7942 -1.3421 -1.2321 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8924 -2.0482 0.7387 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3190 0.9240 -0.8467 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9046 0.5248 -0.9549 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0473 0.9307 0.2848 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0532 0.3161 0.2587 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4842 0.6075 1.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4177 0.4844 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3892 1.1771 -2.2511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2228 -1.1477 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7263 -0.8697 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4397 1.4335 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0568 -1.2748 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7703 1.0284 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0789 -0.3258 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8523 -0.5602 -1.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0683 0.7356 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8033 0.7316 -1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5872 1.6736 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0444 0.0637 2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4332 2.2710 -2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9838 0.8555 -3.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6464 0.8887 -2.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0193 2.6175 0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9378 -1.6180 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2434 2.4966 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5665 1.7670 0.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1202 -0.6268 -0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9115 -2.2949 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 8 1 0 0 0 0
3 27 1 0 0 0 0
4 13 1 0 0 0 0
4 32 1 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S,6S)-6-(3-chlorophenyl)-6-hydroxy-5-methylthiomorpholine-3-carboxylic acid
4.2 InChl
InChI=1S/C12H14ClNO3S/c1-7-12(17,8-3-2-4-9(13)5-8)18-6-10(14-7)11(15)16/h2-5,7,10,14,17H,6H2,1H3,(H,15,16)/t7-,10+,12+/m0/s1
4.3 InChlKey
NUKIHEHYUSKICU-HNBZJPLGSA-N
4.4 Canonical SMILES
CC1C(SCC(N1)C(=O)O)(C2=CC(=CC=C2)Cl)O
4.5 lsomeric SMILES
C[C@H]1[C@@](SC[C@@H](N1)C(=O)O)(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
