3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 0 0 0 0 0 0999 V2000
5.2280 -0.2875 0.6154 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.0232 2.4170 1.0443 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3490 -0.3975 -0.7779 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9837 -2.1904 0.0379 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1885 -1.8511 0.8727 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6606 -1.7062 -2.0101 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7503 -3.8684 2.2880 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6714 3.0182 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5916 2.5100 -1.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5976 4.0675 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6903 1.4827 -1.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1990 3.5202 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6342 0.2884 -0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2358 1.7857 0.9439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1460 -1.4380 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1814 2.2344 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5251 0.6960 1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2399 -2.0277 -0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4160 1.5934 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7598 0.0550 1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7053 0.5037 0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3496 -2.7835 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3391 -1.1113 -1.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5259 -2.5869 -0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5607 -0.9895 -2.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9488 -2.9341 1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5470 2.2034 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6580 3.4604 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6268 2.0394 -1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6979 3.3496 -1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6887 4.3824 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7641 4.9516 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6731 1.9623 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5858 1.1385 -2.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0760 3.2509 -0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5074 4.3247 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8228 0.6121 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4487 -0.3851 -0.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0297 3.0773 -0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7914 0.3410 2.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9314 -2.9527 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0781 -1.3695 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1441 1.9532 -0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9707 -0.7939 2.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3101 -3.5065 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4717 -0.5002 -2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4204 -3.1505 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6901 -0.2922 -3.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 13 1 0 0 0 0
3 15 2 0 0 0 0
4 15 1 0 0 0 0
4 18 1 0 0 0 0
4 41 1 0 0 0 0
5 15 1 0 0 0 0
5 26 1 0 0 0 0
5 42 1 0 0 0 0
6 24 2 0 0 0 0
6 25 1 0 0 0 0
7 26 3 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
16 19 1 0 0 0 0
16 39 1 0 0 0 0
17 20 2 0 0 0 0
17 40 1 0 0 0 0
18 22 2 0 0 0 0
18 23 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[6-(4-chlorophenoxy)hexyl]-1-cyano-3-pyridin-4-ylguanidine
4.2 InChl
InChI=1S/C19H22ClN5O/c20-16-5-7-18(8-6-16)26-14-4-2-1-3-11-23-19(24-15-21)25-17-9-12-22-13-10-17/h5-10,12-13H,1-4,11,14H2,(H2,22,23,24,25)
4.3 InChlKey
BOIPLTNGIAPDBY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1OCCCCCCN=C(NC#N)NC2=CC=NC=C2)Cl
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
