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
0.8617 -1.0522 -0.8290 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9287 0.4750 -0.5065 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5719 -1.6300 0.2604 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7640 -0.1181 -1.1555 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4790 -0.7923 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2085 0.6957 -0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0407 -0.3702 0.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2889 -1.8299 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7278 1.9881 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3614 -0.1044 0.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9428 0.1527 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8016 -3.2380 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0509 2.2433 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8712 1.1925 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7778 1.2025 -0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2885 -0.6251 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9482 1.4723 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4588 -0.3553 1.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2887 0.6934 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0822 -1.9962 -1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0952 2.8219 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0160 -0.9194 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5834 0.4337 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5362 -3.5889 -1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0661 -3.3289 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5792 -3.9056 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4356 3.2583 0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9038 1.3777 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5244 1.8180 -1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6634 -1.4496 1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5943 2.2888 -0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7244 -0.9618 2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2000 0.9034 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 20 1 0 0 0 0
2 5 2 0 0 0 0
2 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 2 0 0 0 0
4 11 1 0 0 0 0
4 23 1 0 0 0 0
5 8 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
7 10 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 14 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3-methylquinoxalin-2-yl)-2-phenylhydrazine
4.2 InChl
InChI=1S/C15H14N4/c1-11-15(19-18-12-7-3-2-4-8-12)17-14-10-6-5-9-13(14)16-11/h2-10,18H,1H3,(H,17,19)
4.3 InChlKey
LGFSRIOYSFTORO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC2=CC=CC=C2N=C1NNC3=CC=CC=C3
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
