3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 0 0 0 0 0 0999 V2000
2.4130 0.6854 0.0305 S 0 0 0 0 0 0 0 0 0 0 0 0
5.5040 -1.5535 -1.5755 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5277 -2.1209 1.3675 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2215 5.5062 -0.2350 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0664 2.7176 -0.0354 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8613 -1.4033 0.0132 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5945 0.9028 -0.0312 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8202 -2.5002 -0.6307 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4693 -0.4936 0.5350 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0637 -2.1063 -0.0670 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1676 -1.5637 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4731 -2.4541 -1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2003 -0.6188 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7453 -0.9908 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5959 -1.7477 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7180 0.4186 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4180 -0.9430 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3204 1.3422 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0530 3.6125 0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7057 3.3059 -1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5764 -3.2321 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3970 4.9463 0.9234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2673 4.6566 -0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4939 -1.2147 2.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7860 -0.4291 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1589 -0.8661 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5448 -2.0610 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1740 -0.1160 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7179 -1.6790 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6959 -2.5722 -1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8873 -3.4387 -0.8707 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0898 -0.4410 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8982 0.3386 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4604 3.1745 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8798 3.7717 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0207 3.4563 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5183 2.6793 -1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6768 -3.6306 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3792 -3.6446 0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6359 -3.6116 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1524 5.6548 1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3513 4.8336 1.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0271 4.5431 0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7413 5.1516 -1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0183 -1.6773 3.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4612 -1.0265 2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9949 -0.2728 2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8364 -2.7319 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9914 0.8380 1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3003 -2.9895 -0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7743 -1.5239 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 11 1 0 0 0 0
3 24 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 17 1 0 0 0 0
6 25 2 0 0 0 0
7 18 2 0 0 0 0
7 25 1 0 0 0 0
8 27 2 0 0 0 0
8 29 1 0 0 0 0
9 28 1 0 0 0 0
9 29 2 0 0 0 0
10 29 1 0 0 0 0
10 50 1 0 0 0 0
10 51 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 2 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
19 22 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 23 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[6-(3-methoxyoxetan-3-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
4.2 InChl
InChI=1S/C19H22N6O3S/c1-11-13-14(29-15(11)19(26-2)9-28-10-19)17(25-3-5-27-6-4-25)24-16(23-13)12-7-21-18(20)22-8-12/h7-8H,3-6,9-10H2,1-2H3,(H2,20,21,22)
4.3 InChlKey
XOZLHJMDLKDZAL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(SC2=C1N=C(N=C2N3CCOCC3)C4=CN=C(N=C4)N)C5(COC5)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
