3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
8.4561 1.5186 0.2036 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.4425 -1.6503 -1.1650 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2882 -1.4621 1.8139 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8039 -4.1300 1.4191 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1946 -2.0418 -1.3846 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3651 4.5541 0.3192 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8287 -1.7383 -1.3021 O 0 5 0 0 0 0 0 0 0 0 0 0
7.7809 -1.9964 0.8774 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9904 0.0816 -0.2014 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8705 2.0010 0.0512 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2717 0.8895 -0.1575 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3595 -0.0560 -0.1646 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3049 3.2687 0.1231 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6161 0.4894 -0.0720 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3115 2.0516 -0.0664 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3734 -1.4454 -0.1719 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.4407 -2.1731 0.9167 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2570 -1.3923 -0.3826 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1437 -3.4124 0.4004 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0617 -2.8642 -0.6907 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4881 -2.5462 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9325 1.0631 -0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7657 0.6954 -0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2156 2.2251 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9188 3.4711 0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9416 2.0155 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5956 -0.3517 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0018 0.0803 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0270 -0.8614 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3079 1.4309 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3583 -0.4525 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6390 1.8399 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6642 0.8981 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4268 -1.7895 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5031 -2.3947 1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3973 -4.0731 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0942 -3.5571 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5159 -1.7785 0.5136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0035 -3.4420 0.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7696 -0.7309 2.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2518 -4.8850 1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0996 -1.8451 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3133 -1.0671 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8996 4.0882 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8198 2.9243 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8566 1.2037 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4176 -1.4348 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7866 -1.9148 -0.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5299 2.1862 0.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8575 2.8969 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 40 1 0 0 0 0
4 19 1 0 0 0 0
4 41 1 0 0 0 0
5 21 1 0 0 0 0
5 42 1 0 0 0 0
6 25 2 0 0 0 0
7 16 1 0 0 0 0
8 16 2 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 23 2 0 0 0 0
10 24 1 0 0 0 0
11 22 1 0 0 0 0
11 26 2 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
12 43 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 44 1 0 0 0 0
14 27 2 0 0 0 0
15 26 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
24 25 1 0 0 0 0
27 28 1 0 0 0 0
27 47 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 48 1 0 0 0 0
30 32 2 0 0 0 0
30 49 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 50 1 0 0 0 0
M CHG 2 7 -1 16 1
4. 国际命名与标识
4.1 IUPAC Name
2-amino-8-[(2E)-2-[(4-bromo-3-nitrophenyl)methylidene]hydrazinyl]-9-[(2R,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
4.2 InChl
InChI=1S/C17H17BrN8O7/c18-7-2-1-6(3-8(7)26(31)32)4-20-24-17-21-10-13(22-16(19)23-14(10)30)25(17)15-12(29)11(28)9(5-27)33-15/h1-4,9,11-12,15,27-29H,5H2,(H,21,24)(H3,19,22,23,30)/b20-4+/t9-,11+,12+,15-/m1/s1
4.3 InChlKey
RRWDASUNMJTBTI-PSSBNSSTSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1/C=N/NC2=NC3=C(N2[C@H]4[C@H]([C@H]([C@H](O4)CO)O)O)N=C(NC3=O)N)[N+](=O)[O-])Br
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
