3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-1.4114 1.9404 1.1620 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9954 1.0645 -1.3716 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2303 3.1891 0.3614 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4276 3.8711 0.9190 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5763 1.5520 -1.0416 O 0 5 0 0 0 0 0 0 0 0 0 0
4.6592 0.1472 -2.4574 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4706 -0.2917 0.1763 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9884 -2.4352 -0.1503 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3050 -1.8320 0.2528 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6761 0.7057 -0.0266 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3766 -0.9874 -0.4716 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8287 -3.0993 0.1803 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8530 -3.3139 -0.6684 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8706 0.5438 -1.2859 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.1816 1.6365 -0.8370 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6510 0.9490 0.4409 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0125 3.0659 -0.3720 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1437 3.2460 0.6033 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4160 3.7482 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8212 -0.3280 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0159 -1.5809 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1222 -1.6657 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4572 -1.9822 -0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9355 0.2761 -0.2596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1072 -3.1847 0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9392 -1.9968 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5055 -1.2952 -0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1608 -1.5739 1.9256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2934 -0.1708 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9489 -0.4496 2.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5151 0.2520 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9634 1.5940 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1739 0.6448 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0392 3.7897 -1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8845 3.8990 1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7728 3.0615 -0.8377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2502 4.7314 -0.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2862 1.6292 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2933 4.1098 0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2268 4.1952 0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9379 -1.0532 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6980 1.0474 -0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1689 -4.0583 -0.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8291 -3.5183 -0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6114 -4.1634 0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3168 -1.6450 -1.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7238 -2.1131 2.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1207 -0.1204 3.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1228 1.1235 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 38 1 0 0 0 0
3 17 1 0 0 0 0
3 39 1 0 0 0 0
4 19 1 0 0 0 0
4 40 1 0 0 0 0
5 14 1 0 0 0 0
6 14 2 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 21 2 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 21 1 0 0 0 0
9 41 1 0 0 0 0
10 20 2 0 0 0 0
10 24 1 0 0 0 0
11 23 1 0 0 0 0
11 24 2 0 0 0 0
12 25 2 0 0 0 0
13 23 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
22 23 2 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 46 1 0 0 0 0
28 30 2 0 0 0 0
28 47 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
M CHG 2 5 -1 14 1
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5R)-2-[6-amino-8-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
4.2 InChl
InChI=1S/C17H18N8O6/c18-14-11-15(20-7-19-14)24(16-13(28)12(27)10(6-26)31-16)17(22-11)23-21-5-8-2-1-3-9(4-8)25(29)30/h1-5,7,10,12-13,16,26-28H,6H2,(H,22,23)(H2,18,19,20)/b21-5-/t10-,12-,13-,16-/m1/s1
4.3 InChlKey
PXGWMPANXMXQTA-QGRJEIQKSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])/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
