3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
-1.1126 3.3946 -0.0629 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3965 2.9790 0.6622 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0674 0.3601 -0.3428 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9580 1.7481 -1.1935 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2552 -1.3853 0.1594 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7448 0.4570 0.3499 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6594 -1.5105 -0.1718 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9882 -0.7112 -0.3011 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2136 1.6336 0.1539 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2923 2.2246 0.9971 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1845 -3.1398 1.1205 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6205 -2.2221 -1.2184 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2404 -2.8185 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2995 -1.9170 1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7288 -1.0236 -0.8690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5338 -0.8773 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8508 -3.6355 2.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8560 -3.2707 -2.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0852 0.6798 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6222 -0.5411 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7398 1.4423 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8499 1.8750 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1303 2.1514 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8452 0.4085 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5216 -2.0233 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5620 2.3859 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0877 1.0964 -0.7888 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2889 1.3901 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9115 0.2788 -1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3964 0.8346 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0116 -0.2674 -0.8824 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2515 0.0035 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5444 -3.9487 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4389 -1.8619 -1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8120 -3.7212 -0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9605 -2.0971 0.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8814 -1.1354 1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5093 -2.2083 2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2362 -0.6633 -1.7798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3683 -0.2307 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0985 -3.8976 3.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5066 -2.8707 2.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4542 -4.5280 2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0147 -3.6598 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5061 -4.1162 -2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4992 -2.8388 -2.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0389 0.9473 1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1963 2.1653 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9303 2.7017 -1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2701 1.4787 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8284 2.4383 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6063 -1.9909 -0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0626 -2.3648 -1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2825 -2.7228 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7161 0.0743 -2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5915 1.0373 2.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6947 -0.9172 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1164 -0.4390 0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 26 1 0 0 0 0
2 22 2 0 0 0 0
3 24 2 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
7 16 2 0 0 0 0
7 20 1 0 0 0 0
8 20 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 22 1 0 0 0 0
9 24 1 0 0 0 0
9 51 1 0 0 0 0
10 26 2 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
29 31 1 0 0 0 0
29 55 1 0 0 0 0
30 32 1 0 0 0 0
30 56 1 0 0 0 0
31 32 2 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-3-methylpurine-2,6-dione
4.2 InChl
InChI=1S/C22H26N6O3S/c1-13-10-14(2)12-27(11-13)20-24-18-17(19(29)25-21(30)26(18)3)28(20)8-9-32-22-23-15-6-4-5-7-16(15)31-22/h4-7,13-14H,8-12H2,1-3H3,(H,25,29,30)/t13-,14-/m0/s1
4.3 InChlKey
ZEVXICRMVZSAHV-KBPBESRZSA-N
4.4 Canonical SMILES
C[C@H]1C[C@@H](CN(C1)C2=NC3=C(N2CCSC4=NC5=CC=CC=C5O4)C(=O)NC(=O)N3C)C
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
