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
-5.7839 2.7255 -0.0767 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6071 -0.4252 -0.0737 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1606 -0.5042 -1.5510 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3629 -2.0328 -0.3518 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8196 -1.4576 0.3717 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4121 0.7818 0.5208 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0010 0.1879 -0.2169 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3673 1.7305 0.4050 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4400 -1.2435 0.7512 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1603 -2.5598 1.2194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3174 -0.6912 -0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7154 -0.4596 0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4416 0.1174 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7952 0.3328 -0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1136 -0.8570 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0975 1.5494 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7443 -0.6846 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3586 1.7502 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0054 -0.4837 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6635 1.4900 0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3125 0.7337 0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3849 -0.5140 1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0932 -2.4057 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4249 -2.9874 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1879 -2.4252 1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1863 -3.2971 0.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4995 -0.5810 -1.9460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0233 1.0644 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3616 2.3477 0.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5155 -1.6379 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9584 -0.0164 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5976 2.6979 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7481 -1.2754 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0541 2.6737 0.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2944 0.8900 1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 11 2 0 0 0 0
4 15 2 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 15 1 0 0 0 0
7 20 1 0 0 0 0
7 31 1 0 0 0 0
8 20 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
16 18 1 0 0 0 0
16 29 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 21 2 0 0 0 0
18 32 1 0 0 0 0
19 21 1 0 0 0 0
19 33 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl (2S)-2-[(5-oxo-3-sulfanylidene-2H-1,2,4-triazin-6-yl)amino]propanoate
4.2 InChl
InChI=1S/C13H14N4O3S/c1-8(14-10-11(18)15-13(21)17-16-10)12(19)20-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,16)(H2,15,17,18,21)/t8-/m0/s1
4.3 InChlKey
LDLKUNXNYVANLX-QMMMGPOBSA-N
4.4 Canonical SMILES
C[C@@H](C(=O)OCC1=CC=CC=C1)NC2=NNC(=S)NC2=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
