3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
3.3255 0.7089 0.9835 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2640 -2.0854 -0.2833 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4559 -0.1442 -1.7810 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0783 2.8856 1.3906 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2554 -0.1575 0.2097 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5193 1.0223 -0.4506 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1647 -2.2415 0.8177 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3202 -0.1599 -0.3973 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2457 -2.1209 0.4550 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4337 -1.0014 -0.6966 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6523 -0.4769 0.5093 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2635 0.1999 -1.1087 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5331 0.8782 0.2232 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8570 2.3559 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1739 -0.9793 0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7864 1.0334 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9152 -0.2296 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1613 -0.8456 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0944 -2.7306 0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6276 -0.7450 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6173 0.2533 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3090 1.1683 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2917 2.1454 -0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1419 1.2667 1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8066 -1.3702 -1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6401 -1.1922 1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6610 0.8477 -1.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3397 0.3758 0.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0287 2.9125 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7583 2.5186 -0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6778 -2.8058 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9389 0.6786 -1.9670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4351 1.8702 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2716 2.7332 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1995 -3.7504 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1985 0.7938 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6664 -1.6313 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8834 -1.0875 0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7765 0.2243 -1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9665 3.1733 -0.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3917 2.0207 -1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2811 2.0020 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0481 0.9116 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2923 0.7082 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9822 2.3121 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 31 1 0 0 0 0
3 12 1 0 0 0 0
3 32 1 0 0 0 0
4 14 1 0 0 0 0
4 34 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 16 2 0 0 0 0
6 17 1 0 0 0 0
7 15 2 0 0 0 0
7 19 1 0 0 0 0
8 18 1 0 0 0 0
8 20 1 0 0 0 0
8 36 1 0 0 0 0
9 18 1 0 0 0 0
9 19 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolane-3,4-diol
4.2 InChl
InChI=1S/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1
4.3 InChlKey
USVMJSALORZVDV-SDBHATRESA-N
4.4 Canonical SMILES
CC(=CCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O)C
4.5 lsomeric SMILES
CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C
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
