3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
-5.2094 2.0219 -0.0034 S 0 0 0 0 0 0 0 0 0 0 0 0
5.8585 1.3345 0.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1005 1.4265 0.8148 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5179 0.2265 -0.1157 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0610 3.5822 -0.2247 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8587 2.5690 -0.2653 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8132 0.4019 -0.1965 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6116 0.0122 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7748 1.1656 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2151 -1.3713 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5360 2.3264 -0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3886 1.3326 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9507 0.3344 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9620 -1.9562 1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0849 -2.1254 -1.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5786 -3.2952 1.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7016 -3.4647 -0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9558 -0.7238 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7181 3.6063 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4484 -4.0495 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7137 0.3417 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1056 0.3010 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4844 -0.7028 -0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5898 -1.8301 -0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7397 -0.8051 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9818 -1.8707 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2744 1.2119 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7981 -0.3322 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0575 -1.3820 2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2771 -1.6846 -2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8997 -0.7038 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3809 -3.7505 2.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5996 -4.0518 -1.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2676 4.5883 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1495 -5.0920 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9855 -1.6895 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0118 -2.6669 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8152 -0.9064 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4745 -2.7325 -1.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1496 1.2683 0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7136 2.1212 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5877 1.1668 -0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6586 0.3708 1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 22 1 0 0 0 0
2 27 1 0 0 0 0
3 21 1 0 0 0 0
3 40 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 31 1 0 0 0 0
5 11 2 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 19 2 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 20 2 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
17 33 1 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
22 25 2 0 0 0 0
23 36 1 0 0 0 0
24 26 2 0 0 0 0
24 37 1 0 0 0 0
25 26 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methoxy-6-[(E)-[(5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
4.2 InChl
InChI=1S/C20H16N4O2S/c1-26-16-9-5-8-14(18(16)25)10-23-24-19-17-15(13-6-3-2-4-7-13)11-27-20(17)22-12-21-19/h2-12,25H,1H3,(H,21,22,24)/b23-10+
4.3 InChlKey
SHKPGEAUAUBOMX-AUEPDCJTSA-N
4.4 Canonical SMILES
COC1=CC=CC(=C1O)C=NNC2=C3C(=CSC3=NC=N2)C4=CC=CC=C4
4.5 lsomeric SMILES
COC1=CC=CC(=C1O)/C=N/NC2=C3C(=CSC3=NC=N2)C4=CC=CC=C4
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
