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
0.9850 1.9029 0.9309 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3599 2.1858 -1.2640 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2013 2.2594 -1.8000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3924 4.1121 1.9667 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7496 -0.3895 0.1125 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8843 -2.6128 0.0234 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2833 -1.5716 0.0799 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1129 0.1716 0.1185 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5001 -1.8345 0.0292 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0266 -2.7255 0.0390 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5696 -4.0376 -0.0521 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0462 1.6329 -1.2134 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1546 1.0015 0.1716 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9784 2.7497 -1.2652 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1147 3.1327 0.2015 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4192 3.8087 0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0824 -0.6868 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0709 -1.5784 0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1446 -2.0701 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4125 -2.6419 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2859 -0.4977 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3096 -2.5627 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9246 -1.2250 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2074 -0.6396 1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2226 -0.5435 -1.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7883 0.6274 1.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8035 0.7236 -1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0863 1.3090 0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0510 0.9151 -2.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7768 0.9059 0.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6620 3.6083 -1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2678 3.7583 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5570 4.7372 0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2758 3.1494 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9869 1.4461 -1.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0297 1.9859 -2.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2356 4.5466 2.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7680 -0.6830 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1784 0.1185 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7597 -4.6425 -0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5015 -4.4289 -0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9825 -3.4345 0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9783 -1.1618 2.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0049 -0.9898 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0078 1.0836 2.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0340 1.2549 -1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5377 2.2959 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 35 1 0 0 0 0
3 14 1 0 0 0 0
3 36 1 0 0 0 0
4 16 1 0 0 0 0
4 37 1 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 18 2 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
7 38 1 0 0 0 0
8 17 2 0 0 0 0
8 21 1 0 0 0 0
9 20 1 0 0 0 0
9 21 2 0 0 0 0
10 22 2 0 0 0 0
11 20 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5S)-2-[6-amino-8-[(2Z)-2-benzylidenehydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
4.2 InChl
InChI=1S/C17H19N7O4/c18-14-11-15(20-8-19-14)24(16-13(27)12(26)10(7-25)28-16)17(22-11)23-21-6-9-4-2-1-3-5-9/h1-6,8,10,12-13,16,25-27H,7H2,(H,22,23)(H2,18,19,20)/b21-6-/t10-,12+,13-,16-/m0/s1
4.3 InChlKey
BYHXYKVPYGWHQF-FIWRKQPKSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)/C=N\NC2=NC3=C(N=CN=C3N2[C@@H]4[C@H]([C@@H]([C@@H](O4)CO)O)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
