3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
-2.3717 -4.0141 1.3510 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9269 -1.5310 0.5639 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6305 -1.1581 0.0313 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1556 2.4933 -0.4869 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7763 1.3005 -0.6032 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9622 3.1627 0.3577 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0455 2.4149 0.5603 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2016 0.3644 -1.6647 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2617 -0.8481 -1.1608 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6396 -1.7362 -2.6000 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9347 -2.8420 0.0094 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6807 -3.0680 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7830 -3.8517 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6611 -3.3832 0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3234 -0.5594 -0.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8438 0.7910 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1708 3.0847 -0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3487 2.5175 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7019 1.3002 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5002 1.4378 1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9064 1.2677 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9353 3.2452 0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7015 0.1425 -0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0310 2.6879 1.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9669 -0.0036 0.3017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0571 -0.6781 -1.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6946 0.7810 1.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7948 -1.1101 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8818 0.0626 1.4443 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6860 -2.2704 0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8621 -3.0032 -0.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3489 -2.2350 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8124 -3.9479 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2535 -3.5376 2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1771 -4.8304 0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8668 -4.0453 -0.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2025 -2.4692 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4169 -0.5618 -0.4772 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9213 -0.7698 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2343 2.8829 -1.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0717 4.1682 -0.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3539 0.9934 1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5618 4.2192 1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5180 3.2266 2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4228 1.7505 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6972 0.3642 2.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5959 -2.1440 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9805 -2.4051 -0.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1846 -3.1829 0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2517 -1.6730 -3.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2334 -2.5465 -2.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 15 1 0 0 0 0
3 25 1 0 0 0 0
3 28 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
5 16 1 0 0 0 0
5 18 2 0 0 0 0
6 7 2 0 0 0 0
7 21 1 0 0 0 0
8 19 2 0 0 0 0
8 26 1 0 0 0 0
9 23 1 0 0 0 0
9 26 2 0 0 0 0
10 26 1 0 0 0 0
10 50 1 0 0 0 0
10 51 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 20 2 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
20 24 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
24 44 1 0 0 0 0
25 27 2 0 0 0 0
27 29 1 0 0 0 0
27 45 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(5-methylfuran-2-yl)-3-[[6-[[(3S)-oxolan-3-yl]oxymethyl]pyridin-2-yl]methyl]triazolo[4,5-d]pyrimidin-5-amine
4.2 InChl
InChI=1S/C20H21N7O3/c1-12-5-6-16(30-12)17-18-19(24-20(21)23-17)27(26-25-18)9-13-3-2-4-14(22-13)10-29-15-7-8-28-11-15/h2-6,15H,7-11H2,1H3,(H2,21,23,24)/t15-/m0/s1
4.3 InChlKey
KURQKNMKCGYWRJ-HNNXBMFYSA-N
4.4 Canonical SMILES
CC1=CC=C(O1)C2=C3C(=NC(=N2)N)N(N=N3)CC4=NC(=CC=C4)COC5CCOC5
4.5 lsomeric SMILES
CC1=CC=C(O1)C2=C3C(=NC(=N2)N)N(N=N3)CC4=NC(=CC=C4)CO[C@H]5CCOC5
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
