3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 1 0 0 0 0 0999 V2000
-6.5100 -2.2945 -2.1534 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.6345 -1.4248 1.7381 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5192 3.3018 0.6040 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2701 2.8210 -0.8143 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0436 0.8794 -1.5469 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1371 2.8332 0.2814 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5553 1.8842 -2.7633 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3405 4.9962 2.6066 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2698 -2.2307 0.1378 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1027 -2.0988 -1.3049 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9855 -1.6524 -1.8414 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7868 -2.9888 0.9331 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4278 -2.9971 1.5587 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0837 -3.7757 3.0214 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3931 2.1072 -1.2155 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7618 2.4640 0.2246 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8817 1.9418 -1.3750 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9046 3.6256 0.7330 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1251 3.1157 -0.7535 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1724 3.9230 2.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0498 3.8675 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5303 3.5178 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8634 2.2171 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3601 1.9048 0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6964 0.6210 1.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9926 -0.6206 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2576 -0.9309 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5537 -2.1967 -1.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3532 -2.4656 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2367 -1.6159 -2.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0437 -2.1813 -0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0618 -2.4668 0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7481 -3.2218 1.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1682 -2.5687 1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5481 -2.2490 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1143 -2.5317 -0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4576 -2.0653 -0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8671 -1.4443 0.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7813 2.8565 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6325 1.5837 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5502 0.9949 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1027 4.5419 0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3043 4.0368 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2160 4.2047 2.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9248 3.0578 2.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8653 4.7978 -0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7839 4.0252 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8085 3.4039 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1218 4.3440 0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2834 1.4057 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5534 2.2982 1.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6972 0.1866 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2598 3.6213 -0.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9240 2.7316 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6883 1.8380 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8412 2.7173 -3.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7811 0.4640 1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4348 0.7385 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3178 -1.4810 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9222 -0.5105 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3367 -1.0427 -1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9286 -0.0904 -1.5721 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7716 -2.3751 -2.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8810 -3.0775 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5238 5.1654 3.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5732 -1.2518 -3.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1101 -3.6418 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9209 -1.9943 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0525 -3.9662 3.2371 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3508 -3.9727 3.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5869 -3.0499 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8291 -0.9984 0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
2 35 1 0 0 0 0
2 38 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 19 1 0 0 0 0
4 21 1 0 0 0 0
5 15 1 0 0 0 0
5 52 1 0 0 0 0
6 16 1 0 0 0 0
6 53 1 0 0 0 0
7 17 1 0 0 0 0
7 56 1 0 0 0 0
8 20 1 0 0 0 0
8 65 1 0 0 0 0
9 32 1 0 0 0 0
9 34 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 30 2 0 0 0 0
11 31 1 0 0 0 0
12 29 1 0 0 0 0
12 33 2 0 0 0 0
13 32 2 0 0 0 0
13 33 1 0 0 0 0
14 33 1 0 0 0 0
14 69 1 0 0 0 0
14 70 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 27 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 28 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 31 2 0 0 0 0
30 66 1 0 0 0 0
31 32 1 0 0 0 0
34 35 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
35 36 2 0 0 0 0
36 37 1 0 0 0 0
36 71 1 0 0 0 0
37 38 2 0 0 0 0
38 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[8-[2-amino-6-[(4-bromothiophen-2-yl)methoxy]purin-9-yl]octoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C24H34BrN5O7S/c25-14-9-15(38-12-14)11-36-22-17-21(28-24(26)29-22)30(13-27-17)7-5-3-1-2-4-6-8-35-23-20(34)19(33)18(32)16(10-31)37-23/h9,12-13,16,18-20,23,31-34H,1-8,10-11H2,(H2,26,28,29)/t16-,18-,19+,20-,23-/m1/s1
4.3 InChlKey
WAAZBVOGWRQLMB-PUIBNRJISA-N
4.4 Canonical SMILES
C1=C(SC=C1Br)COC2=NC(=NC3=C2N=CN3CCCCCCCCOC4C(C(C(C(O4)CO)O)O)O)N
4.5 lsomeric SMILES
C1=C(SC=C1Br)COC2=NC(=NC3=C2N=CN3CCCCCCCCO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)N
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
