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
1.5913 1.7017 -1.0517 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3235 -0.5413 -0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0294 -1.6434 0.2822 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3512 0.5406 0.6986 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7823 0.3939 -0.5117 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0647 0.2810 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2665 0.1436 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8535 -0.8667 -1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0102 0.9294 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2234 -1.0980 -0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3802 0.6981 0.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9867 -0.3156 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2794 -0.4520 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6638 0.0939 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1013 -0.3041 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6941 -0.7306 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3908 1.0263 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1076 -1.2418 0.1751 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7227 1.4302 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4396 -0.8380 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0445 0.2949 0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7471 0.4979 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3403 -0.3114 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4265 1.0253 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2093 -0.7140 1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2700 -1.4827 -1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5581 1.7319 1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6579 1.5036 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6904 -1.8890 -1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9139 1.3444 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6328 1.8491 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7855 1.1586 0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5230 -1.7971 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6275 1.7816 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8842 -2.2859 0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9628 2.4693 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2374 -1.5637 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0214 1.3433 0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0913 -0.0247 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6991 0.1649 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7841 0.8119 -0.2489 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-[(2S)-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+/t17-/m1/s1
4.3 InChlKey
QRFDENJATPJOKG-SNQZOLJRSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)[C@@H](CNC(=O)/C=C/C2=CC=CC=C2)O
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
