3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
25 27 0 0 0 0 0 0 0999 V2000
3.2008 0.5289 0.9152 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5590 -0.1078 -0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8516 1.8025 -0.1703 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1359 -1.7940 0.1099 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9752 1.1333 -0.0651 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5132 -1.2463 0.1207 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6426 -1.0447 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8064 0.4419 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7906 -0.4920 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9812 -0.3575 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1368 0.0500 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0188 -0.4631 -0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1713 2.1700 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9906 0.4436 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4572 -2.0867 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4453 1.0220 0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5705 -1.7484 -0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5954 -1.6294 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7585 0.8826 -0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0592 2.4271 -0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0909 -1.1009 -1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4756 3.2040 -0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9664 0.6498 -0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6988 -3.1402 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7955 1.7615 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 9 2 0 0 0 0
4 15 1 0 0 0 0
5 11 1 0 0 0 0
5 13 2 0 0 0 0
6 11 1 0 0 0 0
6 15 2 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
10 12 2 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
13 22 1 0 0 0 0
14 16 2 0 0 0 0
14 23 1 0 0 0 0
15 24 1 0 0 0 0
16 25 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(furan-2-ylmethyl)-7H-purin-6-amine
4.2 InChl
InChI=1S/C10H9N5O/c1-2-7(16-3-1)4-11-9-8-10(13-5-12-8)15-6-14-9/h1-3,5-6H,4H2,(H2,11,12,13,14,15)
4.3 InChlKey
QANMHLXAZMSUEX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=COC(=C1)CNC2=NC=NC3=C2NC=N3
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 白头翁 |
Root of Chinese Pulsatilla |
Radix Pulsatillae |
| 白药子 |
Radix Stephaniae Cepharanthae. |
- |
| 板蓝根 |
Root of Dyers Woad. |
Radix Isatidis seu Baphicacanthi |
| 菊花黄连 |
Yellowflower Corydalis |
Corydalis pallida |
7. 相关靶点
8. 相关疾病