3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 20 0 1 0 0 0 0 0999 V2000
3.1331 -1.3694 -0.3914 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5147 -0.7302 0.9796 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9475 -0.2431 0.6462 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4036 1.1777 -0.5213 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0945 0.9284 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9355 -0.3410 -0.2628 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0000 0.7847 0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0528 -0.1254 -1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1134 -0.0817 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6503 1.2151 -1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7498 1.7503 0.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2978 -1.1638 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5079 1.7412 1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4389 0.5104 1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7483 0.6486 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6396 -1.0418 -1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6537 0.1673 -2.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7395 -1.1826 0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0185 -1.5477 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7924 1.9750 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2520 1.3527 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 6 1 0 0 0 0
2 19 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S)-3-hydroxybutyl]thiourea
4.2 InChl
InChI=1S/C5H12N2OS/c1-4(8)2-3-7-5(6)9/h4,8H,2-3H2,1H3,(H3,6,7,9)/t4-/m0/s1
4.3 InChlKey
YJAAXKPMHANOEF-BYPYZUCNSA-N
4.4 Canonical SMILES
C[C@@H](CCNC(=S)N)O
4.5 lsomeric SMILES
-
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