3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
2.9030 3.2641 0.5076 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6531 -1.7363 0.1119 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1356 0.2279 1.6192 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1129 1.5838 0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6074 0.3434 0.2104 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1677 3.8949 -0.9139 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9492 -0.9458 1.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7482 -2.1077 0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8392 -1.6380 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4166 -0.3418 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4218 -0.5099 2.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4911 -1.3894 3.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9471 0.4908 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2683 -2.4896 -1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4301 0.1083 -2.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1739 1.7312 0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2917 -2.0398 -2.7753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8743 -0.7443 -3.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8547 3.0550 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9908 0.1110 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8722 1.1699 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4957 -1.1809 0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7453 -0.3520 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2464 0.9388 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8699 -1.4119 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1780 -0.5931 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1409 0.5610 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7529 -2.5527 1.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4864 -2.8961 1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5513 0.3064 2.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0639 -1.3403 2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7923 -0.1447 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6175 -0.5839 4.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4286 -1.6591 3.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0613 -2.2574 3.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5827 -3.5054 -1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1062 1.1095 -2.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6296 -2.7014 -3.5677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8904 -0.3994 -4.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0304 -0.4581 0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2938 3.6261 -1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5154 4.8251 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5190 2.1881 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8245 -2.0161 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8921 1.7914 -0.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2342 -2.4263 0.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9396 1.0113 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0668 1.3011 0.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1658 0.1763 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 26 2 0 0 0 0
3 7 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 16 2 0 0 0 0
5 20 1 0 0 0 0
5 40 1 0 0 0 0
6 19 1 0 0 0 0
6 41 1 0 0 0 0
6 42 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 13 1 0 0 0 0
10 15 2 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
22 25 2 0 0 0 0
22 44 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E)-2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide
4.2 InChl
InChI=1S/C21H22N4O2/c1-13(26)14-8-10-16(11-9-14)24-25-19(20(22)27)18-17-7-5-4-6-15(17)12-21(2,3)23-18/h4-11,24H,12H2,1-3H3,(H2,22,27)/b25-19+
4.3 InChlKey
ALJIEVIJBAJISI-NCELDCMTSA-N
4.4 Canonical SMILES
CC(=O)C1=CC=C(C=C1)NN=C(C2=NC(CC3=CC=CC=C32)(C)C)C(=O)N
4.5 lsomeric SMILES
CC(=O)C1=CC=C(C=C1)N/N=C(\C2=NC(CC3=CC=CC=C32)(C)C)/C(=O)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
