3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 33 0 0 0 0 0 0 0999 V2000
2.9796 -1.0427 -0.1523 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2999 1.2085 0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3572 -1.5013 -0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6409 -1.4593 -0.1294 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6447 0.7498 0.1298 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2581 -3.2296 -0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1272 1.7762 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3051 1.0013 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0052 0.8867 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5711 -0.4263 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8890 -0.4169 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2047 3.1556 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5665 1.5608 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4751 3.7428 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6417 2.9544 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1293 0.1349 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6708 -1.1818 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8033 -2.1979 -0.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5158 0.4739 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5456 -2.3104 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2324 -1.7675 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1323 -2.1111 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6852 3.7744 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5037 1.0278 -0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5652 4.8258 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6131 3.4423 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5921 -2.8365 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5824 -2.7631 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5511 -1.1400 -1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1578 -1.7665 0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8661 -2.7361 1.5441 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 10 2 0 0 0 0
3 17 1 0 0 0 0
4 11 2 0 0 0 0
5 19 3 0 0 0 0
6 20 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 11 1 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
13 15 1 0 0 0 0
13 24 1 0 0 0 0
14 15 2 0 0 0 0
14 25 1 0 0 0 0
15 26 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
21 22 2 0 0 0 0
21 29 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9E)-9-prop-2-enoxyiminoindeno[1,2-b]pyrazine-2,3-dicarbonitrile
4.2 InChl
InChI=1S/C16H9N5O/c1-2-7-22-21-15-11-6-4-3-5-10(11)14-16(15)20-13(9-18)12(8-17)19-14/h2-6H,1,7H2/b21-15+
4.3 InChlKey
XLOXSIKLUAMDGU-RCCKNPSSSA-N
4.4 Canonical SMILES
C=CCON=C1C2=CC=CC=C2C3=NC(=C(N=C31)C#N)C#N
4.5 lsomeric SMILES
C=CCO/N=C/1\C2=CC=CC=C2C3=NC(=C(N=C31)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
