3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
-1.8364 1.7692 -0.7720 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3317 -0.7252 0.3041 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6940 -0.4156 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6453 -1.4202 -0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4590 1.2439 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1091 0.9184 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9952 -1.0945 -0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4019 0.2374 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2379 -2.8551 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8945 2.6681 0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2538 0.0307 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5084 0.2606 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0366 -0.2942 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1224 0.6571 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8624 -1.0875 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4839 1.2281 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1919 -1.4679 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8133 0.8474 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1672 -0.5005 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3972 1.7190 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7432 -1.8661 -0.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4567 0.4776 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1183 -1.6696 0.6063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4759 -2.9960 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0824 -3.5021 -0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8477 -3.2000 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8401 2.8269 -0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1542 3.3306 -0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0281 2.9614 1.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5158 0.9823 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3004 -1.2385 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1418 -1.8696 -0.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2273 2.2830 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4695 -2.5167 -0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5730 1.6005 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2026 -0.7966 0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 3 1 0 0 0 0
2 11 1 0 0 0 0
2 23 1 0 0 0 0
3 4 2 0 0 0 0
3 6 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 6 2 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 20 1 0 0 0 0
7 8 2 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(2,5-dimethylanilino)-1-phenylprop-2-en-1-one
4.2 InChl
InChI=1S/C17H17NO/c1-13-8-9-14(2)16(12-13)18-11-10-17(19)15-6-4-3-5-7-15/h3-12,18H,1-2H3/b11-10+
4.3 InChlKey
SARYOFMRLSHZFE-ZHACJKMWSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)C)NC=CC(=O)C2=CC=CC=C2
4.5 lsomeric SMILES
CC1=CC(=C(C=C1)C)N/C=C/C(=O)C2=CC=CC=C2
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
