3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
2.2988 0.3883 1.0299 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9637 -2.2157 -1.4254 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1519 -1.8670 0.1480 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6434 2.8274 0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6301 2.3595 -0.3463 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1446 -0.1885 0.2193 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9555 -2.3248 0.4294 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3788 -2.1725 0.2492 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5179 -0.1080 -0.0996 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6824 3.5425 -0.3950 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5279 -0.6342 0.3698 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2357 -0.9141 -0.9471 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6873 -0.7160 -0.5574 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6059 0.4569 0.4145 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7424 1.8081 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9675 -0.9922 0.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2462 1.1139 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0870 -0.1890 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6214 1.1428 -0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3242 -0.8316 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3836 2.3411 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2070 -2.8269 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5119 -1.5115 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9457 -0.1898 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3495 -0.5577 -1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3382 0.3768 1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9516 1.9772 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7125 1.9007 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4954 1.8986 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2715 -2.8519 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0674 -1.6883 0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7793 2.7323 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2851 -3.9001 0.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5273 0.8886 -0.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3925 -0.6162 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6726 3.6170 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1845 4.4133 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 30 1 0 0 0 0
3 13 1 0 0 0 0
3 31 1 0 0 0 0
4 15 1 0 0 0 0
4 32 1 0 0 0 0
5 21 2 0 0 0 0
6 11 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 22 1 0 0 0 0
8 20 1 0 0 0 0
8 22 2 0 0 0 0
9 20 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 21 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 23 1 0 0 0 0
12 13 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
22 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
4.2 InChl
InChI=1S/C12H15N5O5/c13-9-6-4(10(14)21)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)22-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,21)(H2,13,15,16)/t5-,7-,8-,12-/m1/s1
4.3 InChlKey
OBZJZDHRXBKKTJ-JTFADIMSSA-N
4.4 Canonical SMILES
C1=C(C2=C(N=CN=C2N1C3C(C(C(O3)CO)O)O)N)C(=O)N
4.5 lsomeric SMILES
C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C(=O)N
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
