3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-1.8084 2.4555 -0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6042 -3.1852 0.9200 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6574 -2.5774 -0.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3518 0.1789 0.1408 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3432 0.9920 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2179 -0.4224 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9133 -0.0110 0.6340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9338 0.0887 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0123 1.5126 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0269 1.3964 1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3037 0.8991 1.5129 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8276 -1.3323 -1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1975 -0.5222 0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0837 0.8579 0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9327 2.7874 -0.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1040 -1.8300 -1.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7876 -1.4259 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7599 0.1737 -0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5045 1.2791 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4662 -1.0168 0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4031 1.3833 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8523 -0.9976 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7892 1.4023 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5138 0.2119 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8063 -2.2978 0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3938 -0.2232 -1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5807 2.1005 1.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8197 1.2292 2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3119 -1.6622 -2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7503 -0.2201 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0571 -0.0614 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8618 3.6582 -0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0781 2.7793 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8248 2.9083 -1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5642 -2.5334 -1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7814 -1.8138 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9257 -0.7324 0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9232 2.3478 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4448 -1.9084 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3057 2.3431 -0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5927 0.2268 -0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1531 -4.0443 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 25 1 0 0 0 0
2 42 1 0 0 0 0
3 25 2 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
4 37 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 2 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 26 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 11 2 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
13 30 1 0 0 0 0
14 19 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 0 0 0 0
20 22 2 0 0 0 0
20 25 1 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
22 24 1 0 0 0 0
22 39 1 0 0 0 0
23 24 2 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(E)-3-naphthalen-2-ylbut-2-enoyl]amino]benzoic acid
4.2 InChl
InChI=1S/C21H17NO3/c1-14(16-11-10-15-6-2-3-7-17(15)13-16)12-20(23)22-19-9-5-4-8-18(19)21(24)25/h2-13H,1H3,(H,22,23)(H,24,25)/b14-12+
4.3 InChlKey
PGFQXGLPJUCTOI-WYMLVPIESA-N
4.4 Canonical SMILES
CC(=CC(=O)NC1=CC=CC=C1C(=O)O)C2=CC3=CC=CC=C3C=C2
4.5 lsomeric SMILES
C/C(=C\C(=O)NC1=CC=CC=C1C(=O)O)/C2=CC3=CC=CC=C3C=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
