3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 28 0 1 0 0 0 0 0999 V2000
-2.4014 -2.4848 -0.2975 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8317 0.5912 1.6642 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5751 1.0365 -1.5596 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0790 0.8663 0.1286 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2772 -1.0014 -0.5617 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5396 0.1861 -0.1727 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8196 0.3861 -0.4926 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0051 1.2039 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1066 0.1813 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7305 -0.9520 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6711 0.4099 0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8015 0.1371 0.5296 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1058 -1.2754 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9395 0.7152 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5142 0.7500 -1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3261 1.8953 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8203 1.8017 0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1006 0.5863 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0874 -0.1576 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0177 -0.7224 -1.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1944 -1.8978 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8551 -1.4883 -1.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5509 0.0160 -1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7029 0.7990 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0035 -1.2621 1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2799 -1.6498 1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6304 -3.5371 0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3253 1.4007 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 27 1 0 0 0 0
2 11 2 0 0 0 0
3 14 1 0 0 0 0
3 28 1 0 0 0 0
4 14 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(pyrrolidine-2-carbonylamino)-3-sulfanylpropanoic acid
4.2 InChl
InChI=1S/C8H14N2O3S/c11-7(5-2-1-3-9-5)10-6(4-14)8(12)13/h5-6,9,14H,1-4H2,(H,10,11)(H,12,13)
4.3 InChlKey
HXNYBZQLBWIADP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(NC1)C(=O)NC(CS)C(=O)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
