3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
0.1491 0.1537 1.1041 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1095 -3.0372 -0.2447 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7278 0.6767 3.7105 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2961 -3.2050 1.1957 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1367 3.4182 -0.0900 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4591 -0.2115 0.4165 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5347 -2.2623 0.0189 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3084 0.6367 1.3275 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2979 -0.7597 -1.7962 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8024 -4.2864 -1.4692 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9089 0.8169 -0.2378 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6557 -0.1709 -2.0209 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6622 -2.0868 1.1591 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8042 -2.0953 0.7645 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8249 -0.6903 1.7538 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0222 -0.6613 0.2969 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5643 -0.6544 3.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4223 -0.2813 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7987 -2.8163 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0391 0.3468 1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5402 -2.8735 -1.1923 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5612 0.2494 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8658 -2.1025 -1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7085 0.2955 -0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6717 -0.6293 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4712 -0.6622 -2.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5312 0.2636 -1.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6325 -0.1620 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9753 1.3183 1.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1065 0.8566 -1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3517 1.6238 -1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4530 1.1982 0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3126 2.0911 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3776 4.1596 -1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7255 5.3024 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1896 6.2404 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8900 -2.8803 1.8791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4280 -2.3134 1.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8092 -0.2565 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7590 -0.5116 -0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2211 -1.9185 -0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4587 -0.9630 3.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2697 -1.2981 3.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8333 -3.9111 0.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4950 0.5156 2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9228 -2.4640 -2.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5599 0.6746 4.6682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4267 -2.2195 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5130 -2.5235 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9192 -4.7761 -1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3161 -4.3730 -2.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4655 -1.0268 -3.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5634 -0.0888 -2.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7491 -0.8423 1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2984 2.1668 1.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7639 0.5276 1.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9788 1.6886 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9382 1.4613 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3963 -0.1545 -1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9584 1.2933 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2727 2.2873 -2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4238 1.5564 1.7526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5897 3.5426 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0500 4.5150 -1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7142 7.0725 0.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 44 1 0 0 0 0
3 17 1 0 0 0 0
3 47 1 0 0 0 0
4 19 2 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 20 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
7 41 1 0 0 0 0
8 20 2 0 0 0 0
8 22 1 0 0 0 0
9 18 1 0 0 0 0
9 26 2 0 0 0 0
10 21 1 0 0 0 0
10 50 1 0 0 0 0
10 51 1 0 0 0 0
11 24 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 24 2 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 22 2 0 0 0 0
19 21 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 52 1 0 0 0 0
27 31 1 0 0 0 0
27 53 1 0 0 0 0
28 32 2 0 0 0 0
28 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 33 2 0 0 0 0
31 61 1 0 0 0 0
32 33 1 0 0 0 0
32 62 1 0 0 0 0
34 35 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 36 3 0 0 0 0
36 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-prop-2-ynoxyphenyl)propanamide
4.2 InChl
InChI=1S/C24H29N7O5/c1-4-9-35-15-7-5-14(6-8-15)10-16(25)23(34)29-18-17(11-32)36-24(20(18)33)31-13-28-19-21(30(2)3)26-12-27-22(19)31/h1,5-8,12-13,16-18,20,24,32-33H,9-11,25H2,2-3H3,(H,29,34)/t16-,17+,18+,20+,24+/m0/s1
4.3 InChlKey
JXBIGWQNNSJLQK-IYRMOJGWSA-N
4.4 Canonical SMILES
CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)NC(=O)C(CC4=CC=C(C=C4)OCC#C)N)O
4.5 lsomeric SMILES
CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)OCC#C)N)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
