3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
-6.2121 0.8536 -0.0259 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7300 2.5978 -0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3767 -1.9028 0.0366 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5701 -1.2875 -0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3961 -0.4059 0.0396 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8241 -2.7576 -0.0142 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8619 -0.9290 -0.0235 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4702 0.8868 0.0335 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0423 -3.5968 -0.0644 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7628 -1.4135 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3430 -0.8524 0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8238 -0.3401 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0246 -1.6519 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7355 -0.2074 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2599 0.1715 -1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3432 0.1138 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1144 -2.5918 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7480 0.4006 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9247 1.2882 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2412 1.1629 -1.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3243 1.1053 1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7734 1.6298 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8802 2.6631 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2259 3.1009 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9974 1.9626 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9356 -2.0892 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8764 -2.0442 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2231 -0.2634 0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1870 -0.1710 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7008 -2.8655 0.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8499 -0.1844 -2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9985 -0.2874 2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5818 1.5638 -2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7346 1.4654 2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9958 3.2846 0.0571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0395 -3.4084 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7571 -4.5701 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5883 4.1185 0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0621 1.7814 -0.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9195 2.8434 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 25 1 0 0 0 0
2 22 1 0 0 0 0
2 40 1 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
3 30 1 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
5 13 2 0 0 0 0
5 14 1 0 0 0 0
6 13 1 0 0 0 0
6 17 2 0 0 0 0
7 18 2 0 0 0 0
8 14 2 0 0 0 0
8 18 1 0 0 0 0
9 17 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
15 20 1 0 0 0 0
15 31 1 0 0 0 0
16 21 2 0 0 0 0
16 32 1 0 0 0 0
18 19 1 0 0 0 0
19 23 2 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
21 34 1 0 0 0 0
23 24 1 0 0 0 0
23 35 1 0 0 0 0
24 25 2 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-[[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino]ethyl]phenol
4.2 InChl
InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)
4.3 InChlKey
PWTBZOIUWZOPFT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=COC(=C1)C2=NN3C(=NC(=NC3=N2)NCCC4=CC=C(C=C4)O)N
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
