3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
3.0124 -0.0587 0.0338 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6565 5.0541 -0.3317 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4773 -1.5200 0.1969 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9062 2.3550 -0.1074 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9015 0.8186 -0.1156 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5622 -1.5762 -0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9359 -0.3569 0.8044 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6550 -1.6077 -1.2363 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7836 -1.2875 -0.3025 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0700 3.4098 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7862 2.7912 -1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4273 1.0410 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2973 -0.0413 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3689 -2.4546 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9316 4.6214 0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5557 4.0365 -0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0613 -1.7661 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7754 -1.3339 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8027 -2.3222 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6373 -3.3393 -1.0957 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5230 -3.3274 1.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3117 -0.4628 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7377 -0.6664 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5996 -0.1716 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3274 -1.3840 -1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0851 0.6225 1.9878 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3894 -1.0735 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4211 3.0589 1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7058 3.6934 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1519 3.0408 -2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4904 2.0335 -1.5420 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2976 5.4502 1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6355 4.3977 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2710 3.8100 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1215 4.4337 -1.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6192 -3.3893 0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6288 -3.8039 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6187 -2.7317 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8876 -4.1312 -1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5163 -3.7881 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7704 -4.1220 1.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4179 -2.7117 2.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3042 -2.0304 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7443 -1.8160 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2641 0.1044 2.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8751 0.7731 2.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7525 1.6125 1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3769 -0.9060 0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1720 -1.8195 -1.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 14 1 0 0 0 0
3 43 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 12 2 0 0 0 0
5 22 1 0 0 0 0
6 18 1 0 0 0 0
6 22 2 0 0 0 0
7 24 2 0 0 0 0
7 27 1 0 0 0 0
8 25 1 0 0 0 0
8 27 2 0 0 0 0
9 27 1 0 0 0 0
9 48 1 0 0 0 0
9 49 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
13 18 2 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(2-amino-4-methylpyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]propan-2-ol
4.2 InChl
InChI=1S/C18H22N6O2S/c1-10-11(9-20-17(19)21-10)15-22-12-8-13(18(2,3)25)27-14(12)16(23-15)24-4-6-26-7-5-24/h8-9,25H,4-7H2,1-3H3,(H2,19,20,21)
4.3 InChlKey
SFWTVVNNVHWDEE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC(=NC=C1C2=NC3=C(C(=N2)N4CCOCC4)SC(=C3)C(C)(C)O)N
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
