3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 69 0 1 0 0 0 0 0999 V2000
5.1062 -1.3520 -0.6420 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1662 1.3154 -1.5465 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2789 -2.7155 -2.8016 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4870 -1.8883 -1.0731 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7338 -4.0867 -0.4417 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2213 -2.9705 1.7935 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1574 4.1059 -0.2162 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5263 0.1525 0.3020 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3555 -0.7559 1.2445 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8182 1.1301 -0.7451 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5822 2.1489 0.7807 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7362 0.2782 2.5955 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5502 1.3561 2.7221 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8164 -0.5150 0.4906 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7256 0.3655 -0.6498 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9894 0.4486 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4464 -1.0677 -1.0803 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5553 -1.3440 -2.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3342 -0.9868 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6280 0.4873 1.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5289 -0.6340 -0.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3914 -0.0524 0.6619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8814 -2.2775 0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7933 0.7762 -0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9955 0.5594 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5397 1.3600 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8244 1.7690 -0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5762 1.0917 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2491 -1.8241 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6449 -2.1133 1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8048 -3.1306 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5861 -3.4588 0.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5215 1.5269 1.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0492 3.1236 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9742 1.2107 -1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7749 -3.2957 -1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2339 3.5165 -1.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1914 2.5652 -1.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6454 0.7481 3.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1854 4.4332 -1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7058 -1.1641 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7940 0.5788 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6373 0.0659 1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6790 1.4632 0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0947 -1.7592 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5603 -1.1239 -2.9394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8277 -0.7648 -3.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6983 1.3001 -2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5017 0.4165 -1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4236 -0.4729 1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2779 -4.4561 0.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7536 0.5116 -1.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3863 -2.8969 -2.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9367 -3.6455 -2.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6990 -3.4487 -0.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4215 4.5646 -1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1147 2.8766 -1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6441 0.6206 4.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0014 -2.4736 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6485 5.0381 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7385 3.5363 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3957 5.0222 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 15 1 0 0 0 0
2 48 1 0 0 0 0
3 18 1 0 0 0 0
3 53 1 0 0 0 0
4 29 1 0 0 0 0
4 36 1 0 0 0 0
5 31 1 0 0 0 0
5 36 1 0 0 0 0
6 30 1 0 0 0 0
6 59 1 0 0 0 0
7 34 1 0 0 0 0
7 40 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 25 1 0 0 0 0
9 22 1 0 0 0 0
9 30 1 0 0 0 0
9 50 1 0 0 0 0
10 25 2 0 0 0 0
10 28 1 0 0 0 0
11 26 2 3 0 0 0
11 33 1 0 0 0 0
12 20 2 0 0 0 0
12 39 1 0 0 0 0
13 33 1 0 0 0 0
13 39 2 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 28 1 0 0 0 0
21 24 1 0 0 0 0
21 29 2 0 0 0 0
22 26 1 0 0 0 0
23 30 2 0 0 0 0
23 32 1 0 0 0 0
24 27 2 0 0 0 0
24 35 1 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
27 34 1 0 0 0 0
28 33 2 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
32 51 1 0 0 0 0
34 37 2 0 0 0 0
35 38 2 0 0 0 0
35 52 1 0 0 0 0
36 54 1 0 0 0 0
36 55 1 0 0 0 0
37 38 1 0 0 0 0
37 56 1 0 0 0 0
38 57 1 0 0 0 0
39 58 1 0 0 0 0
40 60 1 0 0 0 0
40 61 1 0 0 0 0
40 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
12-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]imino-14-methoxy-3,5-dioxa-10-azapentacyclo[9.7.1.02,6.08,19.013,18]nonadeca-1,6,8,11(19),13(18),14,16-heptaen-9-ol
4.2 InChl
InChI=1S/C27H22N6O7/c1-37-14-4-2-3-11-18(14)21(22-19-12(27(36)32-22)5-15-24(20(11)19)39-10-38-15)31-25-23-26(29-8-28-25)33(9-30-23)17-6-13(35)16(7-34)40-17/h2-5,8-9,13,16-17,32,34-36H,6-7,10H2,1H3
4.3 InChlKey
UJUDOVXXLPFCGM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC2=C1C(=NC3=C4C(=NC=N3)N(C=N4)C5CC(C(O5)CO)O)C6=C7C2=C8C(=CC7=C(N6)O)OCO8
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
