3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
3.1105 1.2459 -2.3829 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3057 2.1079 -1.1893 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2394 -1.2663 0.4648 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8110 -2.9440 0.3413 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1723 2.3634 -0.8135 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5478 0.9362 1.1738 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7398 -0.5177 -0.3957 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0482 -1.7245 -1.3199 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9699 -0.6066 2.0984 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6463 1.2330 3.3114 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3299 -2.3163 -1.7576 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5919 0.3273 -0.1499 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4663 -0.7001 -0.3752 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6166 1.5555 -1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5453 2.4982 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1241 2.2884 1.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0981 -1.4627 0.9165 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7032 0.4642 2.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3480 -1.5721 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2246 -2.2109 0.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4963 -1.7654 0.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4649 -0.6775 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8090 -0.9800 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0307 0.6471 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7186 0.0418 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9403 1.6690 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2843 1.3664 -0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5912 -0.2364 -0.8404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4401 3.5462 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5961 2.2187 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9765 2.3811 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3663 3.0332 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8659 -2.2140 1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6949 -0.1940 -0.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4726 -2.7485 1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1515 -2.9342 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5273 2.0472 -2.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3933 3.0581 -1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0449 0.9660 4.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2348 2.0457 3.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1089 -3.0996 -2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3107 -2.1167 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1673 -2.0053 -0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9937 0.9267 0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7644 -0.1999 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5898 2.6969 -0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7005 3.2140 -0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 37 1 0 0 0 0
2 14 1 0 0 0 0
2 38 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 21 2 0 0 0 0
5 27 1 0 0 0 0
5 47 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
7 34 1 0 0 0 0
8 13 1 0 0 0 0
8 19 2 0 0 0 0
9 17 1 0 0 0 0
9 18 2 0 0 0 0
10 18 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 19 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
17 33 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 44 1 0 0 0 0
25 27 2 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aS,4R,10aS)-2,6-diamino-10,10-dihydroxy-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-4-yl]methyl 4-hydroxybenzoate
4.2 InChl
InChI=1S/C16H20N6O5/c17-13-20-11-10(7-27-12(24)8-1-3-9(23)4-2-8)19-14(18)22-6-5-15(25,26)16(11,22)21-13/h1-4,10-11,23,25-26H,5-7H2,(H2,18,19)(H3,17,20,21)/t10-,11-,16-/m0/s1
4.3 InChlKey
DOOFNHYHHTYPTF-MMPTUQATSA-N
4.4 Canonical SMILES
C1CN2C(=N[C@H]([C@H]3[C@]2(C1(O)O)NC(=N3)N)COC(=O)C4=CC=C(C=C4)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
