3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
-1.2442 -0.3217 1.2441 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1744 2.2522 -1.2517 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2716 1.7236 0.4098 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7482 -2.0864 -0.7231 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2056 -1.9727 0.1074 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8036 0.2524 0.2739 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0934 0.7654 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3996 -1.4747 -0.1506 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6155 2.5047 0.4078 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6429 -0.9542 -0.4146 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3156 0.9336 -0.7644 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7345 0.6291 -0.3327 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5383 0.6985 0.5193 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5329 -0.5352 0.6276 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5081 -1.8904 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8742 1.1673 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0905 -1.1168 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3425 -0.5748 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0112 0.2368 -1.5548 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4127 0.4367 -1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5407 1.5805 1.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2944 -0.5364 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3348 -2.7013 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7558 -1.9393 -0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2372 2.3814 -1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7467 1.8474 1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7132 -2.9598 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6882 2.8967 0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3772 3.1748 0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3921 -0.2715 -0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8891 -1.9273 -0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 25 1 0 0 0 0
3 12 1 0 0 0 0
3 26 1 0 0 0 0
4 15 1 0 0 0 0
4 27 1 0 0 0 0
5 17 2 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 16 2 0 0 0 0
7 18 1 0 0 0 0
8 17 1 0 0 0 0
8 18 2 0 0 0 0
9 16 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 18 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
13 21 1 0 0 0 0
14 15 1 0 0 0 0
14 22 1 0 0 0 0
15 23 1 0 0 0 0
15 24 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,6-diamino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one
4.2 InChl
InChI=1S/C8H13N5O5/c9-6-11-7(10)13(8(17)12-6)5-4(16)3(15)2(1-14)18-5/h2-5,14-16H,1H2,(H4,9,10,11,12,17)/t2-,3-,4-,5-/m1/s1
4.3 InChlKey
HHBIDXKTBPRKSK-TXICZTDVSA-N
4.4 Canonical SMILES
C(C1C(C(C(O1)N2C(=NC(=NC2=O)N)N)O)O)O
4.5 lsomeric SMILES
C([C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=NC(=NC2=O)N)N)O)O)O
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
