3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-4.3882 0.4725 0.7044 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.2733 -2.1521 -0.3815 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0470 2.5312 0.1713 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9833 1.4615 0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1768 -0.8784 0.1282 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3250 0.1084 -0.3748 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0234 -0.0598 0.6434 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5500 -0.9746 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0314 -0.9033 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1975 0.3084 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6899 0.2828 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0178 0.1719 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6251 1.5045 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8234 -0.9072 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3804 -0.1108 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8312 0.5988 -0.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2761 -0.8705 1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1777 0.5486 -1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6226 -0.9207 0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0734 -0.2111 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9081 -1.8152 -0.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8602 -1.1731 0.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6105 -1.8464 0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7347 -0.7795 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0447 1.1513 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8262 0.5840 -1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2802 0.1627 -0.7415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4747 2.3269 0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1724 1.2205 -1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9334 -1.4265 1.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5303 1.1049 -2.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3201 -1.5120 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1220 -0.2492 -0.7216 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0139 -2.7812 -0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 34 1 0 0 0 0
3 13 2 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 28 1 0 0 0 0
5 11 2 0 0 0 0
5 14 1 0 0 0 0
6 7 2 0 0 0 0
6 12 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 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
12 13 1 0 0 0 0
12 14 2 0 0 0 0
15 16 2 0 0 0 0
15 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 20 2 0 0 0 0
18 31 1 0 0 0 0
19 20 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-5-phenyldiazenyl-2-propylsulfanyl-1H-pyrimidin-6-one
4.2 InChl
InChI=1S/C13H14N4O2S/c1-2-8-20-13-14-11(18)10(12(19)15-13)17-16-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H2,14,15,18,19)
4.3 InChlKey
MYEZEXNTEBKOLN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCSC1=NC(=C(C(=O)N1)N=NC2=CC=CC=C2)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
