3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 0 0 0 0 0 0999 V2000
1.9680 -0.7110 -0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4856 1.0892 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3161 -1.5326 -0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6689 -1.2386 -0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7809 0.3510 0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0616 -3.4987 0.0044 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1143 1.8591 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1256 1.1857 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1677 0.8773 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1689 -0.2628 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6236 -0.3950 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1540 3.2405 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3356 1.8494 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0626 3.9326 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2923 3.2448 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2214 -0.0505 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6527 -1.3245 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8870 -1.7932 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2851 -1.2484 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9283 -0.9974 -1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9251 -0.9999 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2282 -0.4915 -1.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2250 -0.4938 1.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8765 -0.2397 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6322 0.1708 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4291 -2.5229 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0936 3.7825 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3150 1.3969 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0606 5.0197 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2193 3.8128 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7243 -2.4201 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7222 -2.4222 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4317 -1.1876 -2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4262 -1.1920 2.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7352 -0.2929 -2.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7297 -0.2970 2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8884 0.1547 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 18 1 0 0 0 0
2 9 2 0 0 0 0
2 16 1 0 0 0 0
3 11 2 0 0 0 0
3 17 1 0 0 0 0
4 10 2 0 0 0 0
5 25 3 0 0 0 0
6 26 3 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 11 1 0 0 0 0
10 11 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 15 2 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 2 0 0 0 0
16 25 1 0 0 0 0
17 26 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
21 23 2 0 0 0 0
21 34 1 0 0 0 0
22 24 2 0 0 0 0
22 35 1 0 0 0 0
23 24 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9E)-9-phenylmethoxyiminoindeno[1,2-b]pyrazine-2,3-dicarbonitrile
4.2 InChl
InChI=1S/C20H11N5O/c21-10-16-17(11-22)24-20-18(23-16)14-8-4-5-9-15(14)19(20)25-26-12-13-6-2-1-3-7-13/h1-9H,12H2/b25-19+
4.3 InChlKey
GKOWDIBLCDZJHF-NCELDCMTSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CON=C2C3=CC=CC=C3C4=NC(=C(N=C42)C#N)C#N
4.5 lsomeric SMILES
C1=CC=C(C=C1)CO/N=C/2\C3=CC=CC=C3C4=NC(=C(N=C42)C#N)C#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
