3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 46 0 0 0 0 0 0 0999 V2000
0.0001 2.1196 -0.0914 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4904 0.2314 0.1771 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4908 0.2325 0.1767 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5334 -0.4786 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5339 -0.4782 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8475 -0.1279 0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8481 -0.1263 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5382 -0.8333 0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5382 -0.8337 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8809 -0.8319 -0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8811 -0.8323 -0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5003 -0.1283 1.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5009 -0.1264 1.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8479 -0.4815 1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8482 -0.4808 1.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8510 -0.4845 -2.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8514 -0.4841 -2.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9789 -1.2114 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9789 -1.2120 0.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2418 1.4909 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2418 1.4920 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 3.5848 -0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4242 -1.1042 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4233 -1.1088 -1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9709 0.1440 2.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9715 0.1457 2.3683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3489 -0.4770 2.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3483 -0.4798 2.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9285 -1.0736 -2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6128 0.5381 -2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4802 -0.9299 -3.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4807 -0.9292 -3.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6130 0.5385 -2.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9292 -1.0734 -2.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2269 -1.6360 1.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2268 -1.9702 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6075 -0.3314 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5157 -0.9007 -0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0771 -2.2963 0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4724 -0.7270 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0725 2.2158 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0722 2.2172 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8740 3.9351 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0225 4.0434 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8842 3.9432 -0.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
1 22 1 0 0 0 0
2 6 1 0 0 0 0
2 20 2 0 0 0 0
3 7 1 0 0 0 0
3 21 2 0 0 0 0
4 6 2 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
12 14 2 0 0 0 0
12 25 1 0 0 0 0
13 15 2 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N'-(2,4-dimethylphenyl)-N-[(2,4-dimethylphenyl)iminomethyl]-N-methylmethanimidamide
4.2 InChl
InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3
4.3 InChlKey
QXAITBQSYVNQDR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C
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
