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
8.2366 2.1733 -0.0143 Br 0 0 0 0 0 0 0 0 0 0 0 0
6.5227 -3.2946 0.0037 Br 0 0 0 0 0 0 0 0 0 0 0 0
5.1884 2.6074 -0.0049 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1756 -1.6473 0.0132 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4649 -0.8888 -0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6285 -0.5279 0.0076 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8801 0.4176 0.0090 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1159 -0.1321 0.0067 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3477 -0.5853 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6329 0.8008 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9672 -0.0837 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0094 -1.0113 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5714 1.7203 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2477 1.2795 0.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4092 -1.5048 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9711 1.2267 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5132 0.3674 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7328 -1.0640 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0133 0.2992 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2221 -0.4197 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4925 0.3299 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5126 1.2812 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8061 -1.0293 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8465 0.8733 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1602 -0.4859 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1400 -1.4371 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0757 0.7350 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7803 -2.0759 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7678 2.7906 0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4670 2.0343 0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4712 -1.5298 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2136 -2.5751 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2138 2.2874 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5172 1.0078 -0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5198 0.9940 0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5446 -1.7855 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0440 0.6417 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0206 -1.7814 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7999 1.4300 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8643 1.8199 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0124 3.1244 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4876 -1.8613 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 26 1 0 0 0 0
3 22 1 0 0 0 0
3 41 1 0 0 0 0
4 20 2 0 0 0 0
5 25 1 0 0 0 0
5 42 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 20 1 0 0 0 0
7 39 1 0 0 0 0
8 27 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 28 1 0 0 0 0
13 14 2 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
16 33 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 19 2 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
21 27 1 0 0 0 0
22 24 2 0 0 0 0
23 26 1 0 0 0 0
23 38 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
27 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)acetamide
4.2 InChl
InChI=1S/C19H15Br2N3O3/c20-15-8-13(18(26)17(21)19(15)27)9-23-24-16(25)10-22-14-6-5-11-3-1-2-4-12(11)7-14/h1-9,22,26-27H,10H2,(H,24,25)/b23-9+
4.3 InChlKey
RMBDLOATEPYBSI-NUGSKGIGSA-N
4.4 Canonical SMILES
C1=CC=C2C=C(C=CC2=C1)NCC(=O)NN=CC3=CC(=C(C(=C3O)Br)O)Br
4.5 lsomeric SMILES
C1=CC=C2C=C(C=CC2=C1)NCC(=O)N/N=C/C3=CC(=C(C(=C3O)Br)O)Br
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
