3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-1.9935 -2.3105 0.7559 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4563 2.5677 -0.0282 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5074 -1.2858 -0.6997 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5274 -2.2410 0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4524 -2.3655 -0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3106 -0.9548 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4589 -0.9146 -0.5408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8676 0.1635 0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6835 -1.3283 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5607 -0.1710 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1829 0.2743 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5917 1.3525 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7494 1.4079 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9297 -0.3175 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0331 1.0858 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7711 0.7926 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8746 2.1957 -0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2436 2.0491 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0689 -2.3101 1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2132 -3.0949 0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9028 -2.3484 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0759 -3.3183 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3187 -0.4921 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8031 -1.7916 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9695 0.1313 1.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0828 0.3045 -1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2490 2.2319 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3614 -1.2884 0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9705 1.2513 -0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8372 0.6787 0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4634 3.1758 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8985 2.9137 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2259 2.4253 -0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 13 1 0 0 0 0
2 33 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
8 12 2 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 18 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(4-hydroxyphenyl)ethyl]benzamide
4.2 InChl
InChI=1S/C15H15NO2/c17-14-8-6-12(7-9-14)10-11-16-15(18)13-4-2-1-3-5-13/h1-9,17H,10-11H2,(H,16,18)
4.3 InChlKey
MUCNBPCTSRYLCB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)NCCC2=CC=C(C=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 枳实 |
immature fruit of Seville orange |
Fructus Aurantii Immaturus |
7. 相关靶点
8. 相关疾病
