3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
-1.6001 -1.2484 1.6071 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3063 0.5552 -0.1683 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0098 1.3863 -0.8999 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3525 -0.7991 -0.4579 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7755 -0.2242 0.6280 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0669 -0.6202 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2569 -0.0155 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8227 1.2058 0.7403 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0191 -1.0498 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1902 1.3983 0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3866 -0.8574 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9721 0.3669 0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2715 0.2277 -0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6622 -0.2346 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0918 0.2904 -0.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6821 0.6333 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4911 -1.0345 -0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9903 1.2996 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8253 -1.3592 0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3246 0.9748 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0466 -0.5409 -0.7035 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7420 -0.3545 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3123 0.6834 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4266 -1.5817 -1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2223 0.1375 -1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2244 2.0164 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5831 -2.0136 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6679 -1.7272 -0.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6408 2.3540 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9352 -1.7011 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1724 -1.0426 2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7909 -1.2744 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4975 1.6743 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8187 -1.8461 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6802 2.3397 0.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1523 -2.3935 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0386 1.7569 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7077 -0.8012 -1.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0885 -0.2155 -0.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0361 -1.4021 -0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7812 -0.6072 0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 31 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 13 2 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 11 2 0 0 0 0
9 27 1 0 0 0 0
10 12 2 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
13 14 1 0 0 0 0
14 16 2 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 22 2 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide
4.2 InChl
InChI=1S/C18H19NO3/c1-22-16-10-8-15(9-11-16)17(20)13-19-18(21)12-7-14-5-3-2-4-6-14/h2-12,17,20H,13H2,1H3,(H,19,21)/b12-7+
4.3 InChlKey
QRFDENJATPJOKG-KPKJPENVSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C(CNC(=O)C=CC2=CC=CC=C2)O
4.5 lsomeric SMILES
COC1=CC=C(C=C1)C(CNC(=O)/C=C/C2=CC=CC=C2)O
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
