3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 0 0 0 0 0 0999 V2000
-3.1483 -0.0593 -0.2675 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7863 0.0974 0.9294 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9398 -0.0592 -2.5070 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7975 -2.5427 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8966 2.4789 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0907 -1.1859 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1590 1.1907 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8162 -0.0313 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7831 -3.6853 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3907 -2.6604 -1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9572 -2.7609 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9581 3.6017 -0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4847 2.9676 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1081 2.4366 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2512 -1.1967 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2032 1.2187 0.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9083 0.0250 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3286 0.0543 0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3541 0.0473 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6953 0.0747 0.5342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1233 -0.0110 -1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2820 -4.6563 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0270 -3.6834 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3682 -3.6931 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6336 -2.4402 -2.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7480 -3.6811 -1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2437 -2.0014 -1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3595 -3.7780 0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6123 -2.6192 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7973 -2.0792 0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5264 4.5072 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2141 3.9215 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4380 3.2863 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6902 3.1105 2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0117 3.9217 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1899 2.2384 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3993 3.4527 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8577 1.9027 -1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0188 2.0163 -0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8577 -2.0824 0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7455 2.1467 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6080 0.2907 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5435 0.0913 2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 42 1 0 0 0 0
2 20 3 0 0 0 0
3 21 3 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 8 2 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 16 2 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 2 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile
4.2 InChl
InChI=1S/C18H22N2O/c1-17(2,3)14-8-12(7-13(10-19)11-20)9-15(16(14)21)18(4,5)6/h7-9,21H,1-6H3
4.3 InChlKey
MZOPWQKISXCCTP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C(C#N)C#N
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
