3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
0.0496 -0.9160 0.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7227 2.2652 -0.1915 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1366 1.6181 -0.1854 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3255 -0.1465 0.6855 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9934 2.4590 1.0156 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4006 1.8113 -0.3084 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0122 0.7965 -0.3535 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0850 -1.7869 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0847 -1.6605 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3959 -1.1876 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3124 -0.9208 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6342 -3.0747 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7788 -2.9945 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5338 -1.9891 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5408 -1.5853 -0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5252 0.1942 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2881 0.4699 0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9308 -0.0274 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7036 0.5207 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8013 -1.4091 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7335 -0.8664 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7927 0.7743 0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4808 1.1889 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2522 0.5773 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9471 1.2701 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7818 3.5864 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2193 1.0327 -0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2299 -3.9714 -0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4740 -3.8179 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4654 -3.0678 -0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5977 -2.6654 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6629 0.8519 0.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3559 1.0272 0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6682 -2.0580 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6728 -1.4116 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8666 1.8522 0.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4249 2.2699 0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2517 0.2656 0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2140 -1.0701 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8555 2.9901 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2006 2.8033 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1266 4.2485 -0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4954 3.5964 -1.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8100 3.9472 -0.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9854 0.9656 -1.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0999 1.6678 -0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4422 0.0388 -0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 6 1 0 0 0 0
2 26 1 0 0 0 0
3 7 1 0 0 0 0
3 27 1 0 0 0 0
4 24 1 0 0 0 0
4 38 1 0 0 0 0
4 39 1 0 0 0 0
5 25 1 0 0 0 0
5 40 1 0 0 0 0
5 41 1 0 0 0 0
6 24 2 0 0 0 0
7 25 2 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 20 1 0 0 0 0
14 30 1 0 0 0 0
15 21 1 0 0 0 0
15 31 1 0 0 0 0
16 22 2 0 0 0 0
16 32 1 0 0 0 0
17 23 2 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 22 1 0 0 0 0
18 24 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
19 25 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-methoxy-4-[5-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]furan-2-yl]benzenecarboximidamide
4.2 InChl
InChI=1S/C20H20N4O3/c1-25-23-19(21)15-7-3-13(4-8-15)17-11-12-18(27-17)14-5-9-16(10-6-14)20(22)24-26-2/h3-12H,1-2H3,(H2,21,23)(H2,22,24)
4.3 InChlKey
UKOQVLAXCBRRGH-UHFFFAOYSA-N
4.4 Canonical SMILES
CON=C(C1=CC=C(C=C1)C2=CC=C(O2)C3=CC=C(C=C3)C(=NOC)N)N
4.5 lsomeric SMILES
CO/N=C(\N)/C1=CC=C(C=C1)C2=CC=C(O2)C3=CC=C(C=C3)/C(=N/OC)/N
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
