3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
3.7619 1.1345 -0.4993 P 0 0 1 0 0 0 0 0 0 0 0 0
-1.1123 2.2793 -0.9366 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7791 4.0648 1.5603 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1164 0.8513 1.5477 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4104 1.9196 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7354 1.2838 1.3740 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8543 1.4440 -2.0902 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9837 1.5804 0.2573 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1066 -0.5158 1.9657 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8577 1.0166 -0.0628 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5802 -3.0619 2.1439 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2424 -0.7498 0.2692 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3978 -0.5301 -0.3349 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2914 -0.1243 -1.6010 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8961 -2.4473 -2.0308 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8292 -3.4146 -1.0124 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6825 2.6585 1.3483 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2290 2.2403 1.2634 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2283 2.3094 -0.0321 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1000 2.5184 -0.1994 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2186 1.6784 -0.7894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8406 -2.5747 0.7827 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3700 -0.0699 -0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5833 -2.8527 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0365 0.6131 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5963 -3.4532 0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1225 -3.0180 2.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2249 -1.1324 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1303 -1.1106 0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9678 -2.3179 -1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1189 -1.3382 -2.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0315 1.1189 -2.8095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2173 2.1645 2.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4348 2.7923 1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9558 3.0470 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3380 3.5838 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3618 1.9458 -1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9845 0.6123 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7176 -3.0790 0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7774 -3.5586 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1569 -1.9444 -0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7243 4.2934 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3829 0.7203 2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4284 -3.1144 0.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6108 -4.5471 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7918 -1.9998 2.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7920 -3.6831 3.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0540 -2.5101 2.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9967 -1.3468 0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3938 -1.1146 -1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2579 -1.4426 -2.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3450 -3.4665 -0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6017 -4.2794 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8587 1.7445 -2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2776 0.0638 -2.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8579 1.3058 -3.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
1 8 2 0 0 0 0
1 13 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 42 1 0 0 0 0
4 18 1 0 0 0 0
4 43 1 0 0 0 0
5 21 1 0 0 0 0
6 25 2 0 0 0 0
7 32 1 0 0 0 0
9 29 2 0 0 0 0
10 19 1 0 0 0 0
10 23 1 0 0 0 0
10 25 1 0 0 0 0
11 22 1 0 0 0 0
11 27 1 0 0 0 0
11 48 1 0 0 0 0
12 25 1 0 0 0 0
12 28 1 0 0 0 0
12 49 1 0 0 0 0
13 29 1 0 0 0 0
13 50 1 0 0 0 0
14 23 2 0 0 0 0
14 31 1 0 0 0 0
15 30 1 0 0 0 0
15 31 2 0 0 0 0
16 30 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 29 1 0 0 0 0
22 39 1 0 0 0 0
23 28 1 0 0 0 0
24 26 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 30 2 0 0 0 0
31 51 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-N-[[(2R,5R)-5-(6-amino-8-oxo-7H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-methoxyphosphoryl]pyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C16H24N7O8P/c1-29-32(28,22-14(26)7-3-2-4-18-7)30-5-8-10(24)11(25)15(31-8)23-13-9(21-16(23)27)12(17)19-6-20-13/h6-8,10-11,15,18,24-25H,2-5H2,1H3,(H,21,27)(H2,17,19,20)(H,22,26,28)/t7-,8+,10?,11?,15+,32?/m0/s1
4.3 InChlKey
HBJDRXMCLFRSGN-STRWJULPSA-N
4.4 Canonical SMILES
COP(=O)(NC(=O)[C@@H]1CCCN1)OC[C@@H]2C(C([C@@H](O2)N3C4=NC=NC(=C4NC3=O)N)O)O
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
