3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 1 0 0 0 0 0999 V2000
-0.4575 -0.0010 2.1447 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6392 -3.7922 -0.3546 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3852 -0.1112 -0.2037 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1937 -0.1895 0.7562 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0476 2.8341 -1.8133 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6695 -1.7724 -0.7397 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4909 -2.9129 -0.6411 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0712 -1.8962 0.9056 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5272 -0.9138 -0.3764 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7364 0.1132 1.7934 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7725 1.8475 -0.7706 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5978 0.9546 -1.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0275 1.0164 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7278 -0.0490 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5562 -0.9327 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1258 -0.7146 -0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0755 -0.9662 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3935 -1.9263 -0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3602 0.9658 1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1828 -0.8681 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8001 -2.9351 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3893 -1.8801 1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8776 -3.9141 -1.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6900 2.1538 1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2777 -0.8215 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3219 0.0311 -0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5285 1.0435 1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8631 1.0616 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1424 3.1266 0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6344 0.0161 -2.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6928 2.0444 -0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0390 2.0837 2.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4748 4.3096 0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4587 0.9897 -2.8378 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9886 2.0051 -2.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4972 2.3821 0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6918 1.5654 -1.2940 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7898 0.4966 -2.1717 H 1 0 0 0 0 0 0 0 0 0 0 0
7.8420 1.6589 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3778 0.5330 -1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8353 -1.5420 -0.7360 H 1 0 0 0 0 0 0 0 0 0 0 0
5.3197 -1.6197 0.9544 H 1 0 0 0 0 0 0 0 0 0 0 0
7.6165 -0.6680 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4923 0.4394 1.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7938 3.4575 -1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2253 3.4185 -1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9658 0.7081 2.5984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4284 1.1588 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2613 -1.7044 2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8844 -2.8510 1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0680 -4.6225 -1.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7467 -4.4643 -1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1350 -3.4096 -2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2322 -0.7680 -2.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1198 2.8484 -0.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1327 2.0659 2.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6698 1.9038 3.1886 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6977 3.0800 1.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5632 5.1554 0.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9173 4.6028 -0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5894 4.1148 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6846 0.9517 -3.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6290 2.7621 -2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 21 2 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
5 11 1 0 0 0 0
5 45 1 0 0 0 0
5 46 1 0 0 0 0
6 16 2 0 0 0 0
6 18 1 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
7 23 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 25 2 0 0 0 0
9 26 1 0 0 0 0
10 25 1 0 0 0 0
10 27 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
19 24 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 29 3 0 0 0 0
26 28 1 0 0 0 0
26 30 2 0 0 0 0
27 28 1 0 0 0 0
27 32 1 0 0 0 0
28 31 2 0 0 0 0
29 33 1 0 0 0 0
30 34 1 0 0 0 0
30 54 1 0 0 0 0
31 35 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 35 2 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
M ISO 4 37 2 38 2 41 2 42 2
4. 国际命名与标识
4.1 IUPAC Name
8-[(3R)-3-amino-2,2,6,6-tetradeuteriopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
4.2 InChl
InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1/i12D2,14D2
4.3 InChlKey
LTXREWYXXSTFRX-JQABUVPCSA-N
4.4 Canonical SMILES
CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C
4.5 lsomeric SMILES
[2H]C1(CC[C@H](C(N1C2=NC3=C(N2CC#CC)C(=O)N(C(=O)N3C)CC4=NC5=CC=CC=C5C(=N4)C)([2H])[2H])N)[2H]
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
