3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
0.0866 4.3499 -0.0201 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.7987 -1.6617 0.1094 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4998 -1.4722 0.0884 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0484 -2.6279 -1.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0241 -0.1458 -0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9294 1.9591 -0.0111 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4811 2.1615 0.0666 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3318 -1.0569 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1927 0.4086 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8499 0.6139 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3426 -2.1023 0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1568 -0.7152 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3993 0.0066 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5432 0.8034 0.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7358 0.0219 0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4743 -1.3292 0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1021 0.6012 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4293 -2.4593 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2285 2.6444 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7762 -0.4609 1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4639 -1.5591 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8948 0.9295 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6917 1.1288 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9073 -2.7801 -0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6645 -2.7084 1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0795 -0.2968 -1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7260 -1.3830 -1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6069 0.3323 1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7021 0.2278 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0904 1.6935 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2139 -2.2645 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9461 -3.4040 0.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6790 -3.3632 -0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 18 1 0 0 0 0
4 33 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 10 2 0 0 0 0
6 19 1 0 0 0 0
7 14 1 0 0 0 0
7 19 2 0 0 0 0
8 11 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 13 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-chloro-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)methanol
4.2 InChl
InChI=1S/C12H14ClN3O2S/c1-7-8(6-17)19-10-9(7)14-12(13)15-11(10)16-2-4-18-5-3-16/h17H,2-6H2,1H3
4.3 InChlKey
RHMSANMYURTZKH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(SC2=C1N=C(N=C2N3CCOCC3)Cl)CO
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
