3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
1.0228 -0.4162 1.6547 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5973 0.2108 0.2477 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8829 -0.2699 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9238 -0.9181 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4173 0.9953 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4739 -0.6293 -0.6657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5718 -0.4456 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6097 0.0033 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7921 1.1332 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6780 -1.4025 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0525 -1.2645 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5644 2.2217 0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5391 1.3935 -0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9872 -0.1277 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0795 0.1502 -0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9608 -0.6340 -1.9050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9706 -1.7955 0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4421 -1.2064 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2306 2.1192 -0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2522 -2.3933 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6786 -2.1527 0.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1698 3.1334 0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0931 2.2293 1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0405 2.2801 -0.7452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5169 1.7645 -0.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9680 1.2085 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0961 2.2207 -0.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4783 0.7005 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5669 -0.3591 -0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0333 -0.9921 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3104 0.1599 -1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6300 -0.6724 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4485 1.0789 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6058 -0.8076 -2.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0839 -0.4655 -2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 4 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 5 2 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 16 2 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
9 19 1 0 0 0 0
10 11 2 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(dimethylamino)methyl]-1-(2,4-dimethylphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C14H19NO/c1-10-6-7-13(11(2)8-10)14(16)12(3)9-15(4)5/h6-8H,3,9H2,1-2,4-5H3
4.3 InChlKey
QXLQZLBNPTZMRK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C(=O)C(=C)CN(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
