3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
4.8487 -0.0391 0.7011 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6132 1.6482 -1.8372 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5511 3.1330 -0.6294 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.1345 -1.7280 1.4980 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0315 -1.6549 -1.7464 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8208 -1.5226 -0.2024 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3290 0.7713 0.3480 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1127 -2.9510 -1.0150 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8474 -0.0520 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6166 -0.6667 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8093 -0.8357 -0.8494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4760 -0.5243 0.9576 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2110 1.1831 -0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5262 -1.6781 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4682 0.2387 1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2032 1.9459 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0495 0.5454 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8319 1.4738 1.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1488 -0.2905 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0821 1.7198 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4968 2.1544 0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8538 -2.8709 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9615 -0.1221 2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4151 1.4176 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6038 2.0684 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8821 1.8889 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3787 2.3220 0.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8262 -3.6685 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1618 -3.2469 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7187 2.0220 1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2366 1.5948 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6257 3.2163 0.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4194 -3.7584 1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7766 -2.9769 -0.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9057 -2.8000 1.3341 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
3 16 1 0 0 0 0
4 12 1 0 0 0 0
4 22 1 0 0 0 0
5 11 2 0 0 0 0
6 14 2 0 0 0 0
6 19 1 0 0 0 0
7 17 1 0 0 0 0
7 19 2 0 0 0 0
8 14 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 17 2 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
15 18 2 0 0 0 0
15 23 1 0 0 0 0
16 18 1 0 0 0 0
17 24 1 0 0 0 0
18 25 1 0 0 0 0
20 21 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-amino-2-ethylsulfanylpyrimidin-5-yl)-(2,3-difluoro-6-methoxyphenyl)methanone
4.2 InChl
InChI=1S/C14H13F2N3O2S/c1-3-22-14-18-6-7(13(17)19-14)12(20)10-9(21-2)5-4-8(15)11(10)16/h4-6H,3H2,1-2H3,(H2,17,18,19)
4.3 InChlKey
WYWUYCOEGXENEV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCSC1=NC=C(C(=N1)N)C(=O)C2=C(C=CC(=C2F)F)OC
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
