3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-6.2086 -1.7375 -0.9566 F 0 0 0 0 0 0 0 0 0 0 0 0
3.1521 1.7007 -0.4264 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4635 2.1015 -0.4957 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4433 -1.6147 0.3808 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2618 0.6760 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0142 -0.4683 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3851 -0.0939 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8624 0.6744 -0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2146 -0.5332 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4376 1.2451 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3392 -1.6744 0.3512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9395 -1.6908 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2401 -0.5798 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0547 0.4933 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5276 0.4482 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5198 -0.9324 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1839 -0.6450 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2653 1.4991 0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5780 -0.6877 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6594 1.4565 0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3158 0.3631 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3379 1.5919 -0.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8938 2.6516 -0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8889 -2.5857 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4317 -2.6289 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6584 -1.5774 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6461 1.4879 0.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4319 1.8071 -0.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3208 3.0803 -0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6522 -1.4756 -0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7711 2.3587 1.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2340 2.2744 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4012 0.3295 0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 5 1 0 0 0 0
2 10 1 0 0 0 0
2 23 1 0 0 0 0
3 10 1 0 0 0 0
3 28 1 0 0 0 0
3 29 1 0 0 0 0
4 16 3 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
7 10 2 0 0 0 0
7 16 1 0 0 0 0
8 9 2 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
11 12 2 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 14 2 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
17 19 1 0 0 0 0
17 30 1 0 0 0 0
18 20 2 0 0 0 0
18 31 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-6-[(E)-2-(3-fluorophenyl)ethenyl]-1H-indole-3-carbonitrile
4.2 InChl
InChI=1S/C17H12FN3/c18-13-3-1-2-11(8-13)4-5-12-6-7-14-15(10-19)17(20)21-16(14)9-12/h1-9,21H,20H2/b5-4+
4.3 InChlKey
CGXBPMZRTMXEIA-SNAWJCMRSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)F)C=CC2=CC3=C(C=C2)C(=C(N3)N)C#N
4.5 lsomeric SMILES
C1=CC(=CC(=C1)F)/C=C/C2=CC3=C(C=C2)C(=C(N3)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
