3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
1.3382 1.4492 0.8592 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1058 -1.5065 0.4084 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0861 -0.5511 -1.4901 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9581 3.6414 0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9672 -0.1185 0.1185 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9510 -1.4484 0.3771 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2192 -0.7282 3.1822 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2577 -1.4641 -0.3213 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4331 0.4221 -1.0392 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1298 -0.6570 -0.2105 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9761 0.2358 -1.0751 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4508 0.3099 0.7706 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3890 1.3389 -0.1129 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1312 -1.6630 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9238 0.7573 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5875 2.6787 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4876 -1.7072 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8867 -2.9464 -1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3212 -0.2713 2.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3665 2.0083 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0671 0.5561 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7243 1.8823 -0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2875 -0.1794 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0890 -2.0391 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4494 -1.2928 -0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4286 0.6218 -1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3019 1.0886 0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6593 3.0215 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3755 2.6189 -1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5490 -2.5465 0.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3020 -1.7849 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6592 -0.7941 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6564 -3.0924 -2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8643 -3.8200 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9229 -2.9087 -1.8940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7818 2.9177 -0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3728 2.6741 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0782 4.4869 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1424 -3.1236 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4760 1.4151 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2781 -0.1174 -1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
4 16 1 0 0 0 0
4 38 1 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
5 21 1 0 0 0 0
6 24 2 0 0 0 0
7 19 3 0 0 0 0
8 23 2 0 0 0 0
8 24 1 0 0 0 0
9 23 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
13 16 1 0 0 0 0
13 27 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 20 2 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 37 1 0 0 0 0
24 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile
4.2 InChl
InChI=1S/C15H17N5O4/c1-14(2)23-11-9(5-21)22-15(6-16,12(11)24-14)10-4-3-8-13(17)18-7-19-20(8)10/h3-4,7,9,11-12,21H,5H2,1-2H3,(H2,17,18,19)/t9-,11-,12-,15+/m1/s1
4.3 InChlKey
IJCOKJGMVJGKBB-CGEWXTDFSA-N
4.4 Canonical SMILES
CC1(OC2C(OC(C2O1)(C#N)C3=CC=C4N3N=CN=C4N)CO)C
4.5 lsomeric SMILES
CC1(O[C@@H]2[C@H](O[C@@]([C@@H]2O1)(C#N)C3=CC=C4N3N=CN=C4N)CO)C
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
