3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
1.9511 -0.3517 -1.6369 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2359 -0.1230 1.1145 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9451 2.0170 0.0964 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0846 0.0832 -0.4601 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2788 2.1782 -0.4197 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6395 1.9194 0.1170 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6392 -0.1983 0.5528 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9703 -3.5516 0.5391 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2475 0.5924 -0.8005 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1315 0.8861 0.4091 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9728 -0.3665 0.5317 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0439 -0.7947 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2157 0.8410 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3923 -1.2397 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2651 -0.0134 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7352 -1.3288 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0331 -1.4834 -1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5108 0.5771 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1156 0.2806 2.4721 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5306 2.6270 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4143 -2.5509 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0890 1.4895 -1.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5708 1.1262 1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4382 -1.1446 1.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3613 -2.0120 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4540 1.8203 -0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9961 -1.7288 -2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8945 -1.8190 -0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6683 1.2744 2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1215 0.3290 2.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5352 -0.4480 3.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6673 3.7000 -0.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5247 0.2689 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5803 -1.2019 0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 11 1 0 0 0 0
2 19 1 0 0 0 0
3 10 1 0 0 0 0
3 26 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 13 2 0 0 0 0
5 20 1 0 0 0 0
6 18 1 0 0 0 0
6 20 2 0 0 0 0
7 18 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 21 3 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
12 17 2 0 0 0 0
13 15 1 0 0 0 0
14 16 2 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 21 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-7-[(2R,3R,4S)-3-hydroxy-4-methoxy-5-methylideneoxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
4.2 InChl
InChI=1S/C13H13N5O3/c1-6-10(20-2)9(19)13(21-6)18-4-7(3-14)8-11(15)16-5-17-12(8)18/h4-5,9-10,13,19H,1H2,2H3,(H2,15,16,17)/t9-,10-,13-/m1/s1
4.3 InChlKey
QKVCQUDQCLOYOP-GIPNMCIBSA-N
4.4 Canonical SMILES
CO[C@H]1[C@H]([C@@H](OC1=C)N2C=C(C3=C(N=CN=C32)N)C#N)O
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
