3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-1.4532 -1.9448 -1.2545 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.8576 1.0678 0.5285 S 0 0 0 0 0 0 0 0 0 0 0 0
5.6077 0.2170 -0.7997 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4091 0.8164 1.1386 F 0 0 0 0 0 0 0 0 0 0 0 0
6.1212 2.3051 -0.4351 F 0 0 0 0 0 0 0 0 0 0 0 0
3.3744 1.8281 -0.4813 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5444 2.5655 0.8952 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0767 -3.1256 1.7444 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0513 0.5234 -0.1849 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8292 -1.0278 -0.7745 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0544 -3.5819 -0.2979 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6558 0.8590 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5737 -0.6895 -0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2905 1.1155 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8953 1.4932 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7209 -0.0921 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0225 0.9311 -1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0653 1.1125 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1955 -2.7756 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3578 1.8529 0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2403 -3.9553 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0527 1.5106 -0.4093 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0823 -0.2646 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3317 1.2569 -1.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4195 1.4383 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1946 1.4460 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1091 -3.1965 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5968 1.1972 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3570 -2.8828 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5728 0.7622 -2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4112 1.0536 1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1595 -3.1285 0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7981 -2.0519 1.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6462 -4.7165 -0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1169 -4.4227 1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3396 2.8152 1.3077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8186 1.3164 -2.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9376 1.6521 1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6607 -1.0959 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1926 -3.6000 -1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8414 0.5184 1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1990 2.2515 1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1256 -2.2015 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0900 -2.4021 0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7810 -3.8082 -0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
3 28 1 0 0 0 0
4 28 1 0 0 0 0
5 28 1 0 0 0 0
6 22 1 0 0 0 0
6 26 1 0 0 0 0
7 15 2 0 0 0 0
8 27 2 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 21 1 0 0 0 0
11 27 1 0 0 0 0
11 40 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
16 23 2 0 0 0 0
17 24 1 0 0 0 0
17 30 1 0 0 0 0
18 25 2 0 0 0 0
18 31 1 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 36 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 39 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
26 28 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 29 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[4-oxo-3-[4-(2,2,2-trifluoroethoxy)phenyl]thieno[3,4-d]pyrimidin-2-yl]sulfanylethyl]acetamide
4.2 InChl
InChI=1S/C18H16F3N3O3S2/c1-11(25)22-6-7-29-17-23-15-9-28-8-14(15)16(26)24(17)12-2-4-13(5-3-12)27-10-18(19,20)21/h2-5,8-9H,6-7,10H2,1H3,(H,22,25)
4.3 InChlKey
BVRXQXNVDLUWMV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)NCCSC1=NC2=CSC=C2C(=O)N1C3=CC=C(C=C3)OCC(F)(F)F
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
