3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-3.5731 0.8784 1.0954 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0892 2.7308 -1.0634 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6906 2.5809 -1.8647 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1246 1.4757 2.1483 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5976 2.9456 -0.2911 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0420 -0.6672 0.1459 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3085 -2.8761 -0.0208 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3824 -0.5348 0.0604 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3855 -2.7489 -0.1578 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6812 -0.8242 -0.0559 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0746 -4.7480 -0.2670 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7809 -1.5921 -0.1620 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3771 1.7586 0.5691 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6810 1.4327 -1.0626 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3925 0.7482 0.2747 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1956 1.5197 -1.0767 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5222 1.6997 0.3957 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9342 1.2762 0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7848 -1.1961 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9222 -1.7171 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9722 -2.5652 -0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1714 -3.3501 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4151 -1.3985 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9530 0.5108 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3213 0.6220 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7779 -0.7038 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0688 1.8401 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2461 2.9028 0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2898 0.9001 -1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5699 1.2276 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6066 0.5738 -1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3597 2.7362 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1034 0.2152 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6809 1.8666 0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1255 2.6100 -1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6590 2.5852 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9941 -1.5830 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4545 0.9477 2.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8303 -5.1990 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9201 -5.2968 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1822 1.2654 0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7931 -1.0675 -0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7286 0.8608 0.8883 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1431 3.5709 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2767 2.5506 0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9597 3.4327 1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 35 1 0 0 0 0
3 16 1 0 0 0 0
3 36 1 0 0 0 0
4 18 1 0 0 0 0
4 38 1 0 0 0 0
5 27 2 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 20 2 0 0 0 0
7 21 1 0 0 0 0
8 19 2 0 0 0 0
8 23 1 0 0 0 0
9 22 1 0 0 0 0
9 23 2 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 22 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 26 2 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
20 37 1 0 0 0 0
21 22 2 0 0 0 0
24 25 2 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
26 42 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-N-methylpyrazole-4-carboxamide
4.2 InChl
InChI=1S/C15H18N8O5/c1-17-13(27)6-2-19-23(3-6)15-20-11(16)8-12(21-15)22(5-18-8)14-10(26)9(25)7(4-24)28-14/h2-3,5,7,9-10,14,24-26H,4H2,1H3,(H,17,27)(H2,16,20,21)/t7-,9-,10-,14-/m1/s1
4.3 InChlKey
LZPZPHGJDAGEJZ-AKAIJSEGSA-N
4.4 Canonical SMILES
CNC(=O)C1=CN(N=C1)C2=NC(=C3C(=N2)N(C=N3)C4C(C(C(O4)CO)O)O)N
4.5 lsomeric SMILES
CNC(=O)C1=CN(N=C1)C2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)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
