3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
1.6488 -0.5573 1.8263 S 0 3 2 0 0 0 0 0 0 0 0 0
-1.1285 -1.6747 1.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9934 -4.4048 -0.2869 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4488 -2.9210 -2.0376 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6477 0.2211 -1.9915 O 0 5 0 0 0 0 0 0 0 0 0 0
6.4653 0.1486 -0.6103 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8850 -0.5023 -0.0171 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5571 0.9428 -0.3231 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0627 1.0526 0.3881 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5333 2.7828 -0.9036 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8307 3.3669 0.2862 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1094 3.9459 -0.1601 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0209 -2.4083 0.5819 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4351 -3.1485 -0.6716 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5345 -2.2467 -1.1974 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1883 -1.7817 0.0949 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1437 -1.4169 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3034 -0.1047 1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3409 0.7441 0.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2184 -0.3289 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2580 1.1900 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1412 -2.0367 2.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3933 1.6247 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6443 1.5876 -0.0646 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1022 2.9822 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9036 2.3925 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3250 0.5508 -0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2891 -3.1314 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3542 -3.3429 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1041 -1.4046 -1.7516 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9212 -2.5047 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9986 -1.9525 -0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8383 -0.6487 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7496 -0.9281 0.6924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9210 0.0539 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2699 -4.9456 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7843 -3.6962 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8888 -1.1628 -0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8491 2.0001 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5673 1.0694 -0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6743 -2.7454 2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2597 -2.5081 3.1801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7992 -1.7335 3.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2968 1.8148 0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1035 2.7361 0.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4518 3.0533 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9529 2.5901 -1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8729 4.9262 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0589 3.6613 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
1 22 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 14 1 0 0 0 0
3 36 1 0 0 0 0
4 15 1 0 0 0 0
4 37 1 0 0 0 0
5 27 1 0 0 0 0
6 27 2 0 0 0 0
7 16 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 20 2 0 0 0 0
8 23 1 0 0 0 0
9 19 2 0 0 0 0
9 26 1 0 0 0 0
10 24 1 0 0 0 0
10 46 1 0 0 0 0
10 47 1 0 0 0 0
11 25 1 0 0 0 0
11 26 2 0 0 0 0
12 25 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 21 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 23 1 0 0 0 0
20 38 1 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
24 27 1 0 0 0 0
24 44 1 0 0 0 0
26 45 1 0 0 0 0
M CHG 2 1 1 5 -1
4. 国际命名与标识
4.1 IUPAC Name
2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate
4.2 InChl
InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7?,8-,10-,11-,14-,27?/m1/s1
4.3 InChlKey
MEFKEPWMEQBLKI-YDBXVIPQSA-N
4.4 Canonical SMILES
C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
4.5 lsomeric SMILES
C[S+](CCC(C(=O)[O-])N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
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
