3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
-2.2952 -1.9862 0.9821 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3518 -2.5010 1.7489 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1637 -3.1840 0.3844 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8402 1.8696 0.1498 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8375 1.1510 1.0268 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1855 -1.1400 -2.3103 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7359 -0.0357 -0.6354 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6440 -2.0643 1.3092 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5458 -2.5376 0.2316 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7013 -0.3934 -0.1668 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1585 -0.0147 -2.0304 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1315 1.1661 -1.8291 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7174 -1.6937 -2.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6760 -1.1198 -0.7778 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0415 -0.6030 -3.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4281 -2.4195 -2.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4217 -2.2162 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9849 -2.9707 1.9739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8955 1.0079 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7117 -2.5659 2.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5784 -2.1240 2.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6572 -1.2772 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8332 -1.5903 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8009 -2.8044 1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8742 3.0064 1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1621 -0.9260 -1.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9767 0.2301 -1.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6526 3.8439 0.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5112 3.6060 1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6810 4.8607 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6467 4.3849 1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4543 5.6395 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6182 5.4016 0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5267 -2.4353 -2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6658 -0.7129 -0.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2385 0.1376 -3.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9657 -0.0800 -2.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1836 -1.0406 -4.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5657 -1.7452 -2.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2092 -3.2500 -1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5216 -2.8390 -3.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8772 -0.0589 -1.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8387 -3.9353 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8106 -3.0442 2.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4723 -3.2968 3.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8399 -1.5767 3.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8991 -2.8667 3.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5250 -1.1188 2.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0442 -3.5179 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9041 2.6717 2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7801 3.5941 0.8264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2909 0.5121 -2.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5467 2.8144 2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5810 5.0541 -0.7519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2605 1.4113 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3525 1.6430 -2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5533 4.1987 1.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4326 6.4307 -1.1413 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5025 6.0077 0.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 17 2 0 0 0 0
4 19 1 0 0 0 0
4 25 1 0 0 0 0
5 19 2 0 0 0 0
6 26 2 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
7 42 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 24 1 0 0 0 0
9 23 1 0 0 0 0
9 24 2 0 0 0 0
10 22 1 0 0 0 0
10 27 2 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 52 1 0 0 0 0
12 27 1 0 0 0 0
12 55 1 0 0 0 0
12 56 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 2 0 0 0 0
23 26 1 0 0 0 0
24 49 1 0 0 0 0
25 28 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 53 1 0 0 0 0
30 32 2 0 0 0 0
30 54 1 0 0 0 0
31 33 2 0 0 0 0
31 57 1 0 0 0 0
32 33 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
4.2 InChl
InChI=1S/C21H26N6O6/c1-13(2)15(24-21(30)33-10-14-6-4-3-5-7-14)19(29)32-9-8-31-12-27-11-23-16-17(27)25-20(22)26-18(16)28/h3-7,11,13,15H,8-10,12H2,1-2H3,(H,24,30)(H3,22,25,26,28)/t15-/m0/s1
4.3 InChlKey
ZQSUAJRZJTUOEA-HNNXBMFYSA-N
4.4 Canonical SMILES
CC(C)C(C(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N)NC(=O)OCC3=CC=CC=C3
4.5 lsomeric SMILES
CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N)NC(=O)OCC3=CC=CC=C3
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
