3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
3.2118 0.8664 1.7202 S 0 0 0 0 0 0 0 0 0 0 0 0
2.8538 -0.2755 0.1801 P 0 0 0 0 0 0 0 0 0 0 0 0
1.4396 -1.0680 0.1656 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2820 -1.4356 -0.0499 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8063 0.4740 -1.2650 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9154 -1.4698 -0.1264 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1302 0.8354 -0.0381 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2697 0.6480 -0.1489 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2254 2.8224 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1143 1.3397 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1943 -0.5089 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1329 -0.6903 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9154 -1.3301 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3398 3.5000 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5077 -0.7224 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6548 -1.7104 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8856 1.3007 -1.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0051 -2.5758 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3494 3.2170 -0.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1005 3.0804 -0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8351 -2.4067 0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2258 3.1500 1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4190 4.5847 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4621 3.2879 1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6277 -0.0379 0.6823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5266 -0.1518 -1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6152 -1.1947 -0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5544 -2.4148 -1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6555 -2.3037 0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8242 1.4524 -2.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8417 0.8265 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8138 2.2711 -1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2930 -2.2398 1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7681 -3.2614 0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0477 -3.1008 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
3 11 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 17 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
11 13 1 0 0 0 0
12 13 2 0 0 0 0
13 21 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6-ethoxy-2-ethylpyrimidin-4-yl)oxy-dimethoxy-sulfanylidene-λ5-phosphane
4.2 InChl
InChI=1S/C10H17N2O4PS/c1-5-8-11-9(15-6-2)7-10(12-8)16-17(18,13-3)14-4/h7H,5-6H2,1-4H3
4.3 InChlKey
FGIWFCGDPUIBEZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC
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
