3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 0 0 0 0 0 0999 V2000
7.1442 -0.4998 -0.0919 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.9191 1.3400 -0.3736 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2062 -1.2878 0.3596 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1813 1.9778 1.0016 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7159 -2.2889 -1.0864 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1426 0.5106 0.1283 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5248 0.2784 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2024 -0.1846 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1275 -0.3704 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0152 -0.9979 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4247 1.3208 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7396 1.1638 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0454 -1.3747 -0.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3899 -1.2291 -0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7993 1.0895 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2820 -0.1854 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5473 2.6119 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1110 -2.3852 0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8388 2.6471 -0.9722 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3433 -2.1360 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8674 1.4623 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4692 -1.3713 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3778 -1.8514 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0632 2.3197 0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7505 -2.2281 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4811 1.9136 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7600 2.7579 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8778 3.4057 -0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3955 -2.4719 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6226 -3.3114 0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3473 3.6071 -0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6439 2.4850 -2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5105 1.8458 -0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0588 -2.9568 0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0727 -2.0297 2.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8313 -1.2022 0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
4 12 2 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 22 1 0 0 0 0
10 14 1 0 0 0 0
10 23 1 0 0 0 0
11 15 2 0 0 0 0
11 24 1 0 0 0 0
14 16 2 0 0 0 0
14 25 1 0 0 0 0
15 16 1 0 0 0 0
15 26 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 20 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
diethyl 2-[(4-bromoanilino)methylidene]propanedioate
4.2 InChl
InChI=1S/C14H16BrNO4/c1-3-19-13(17)12(14(18)20-4-2)9-16-11-7-5-10(15)6-8-11/h5-9,16H,3-4H2,1-2H3
4.3 InChlKey
CZRWKFPNRGCSND-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(=CNC1=CC=C(C=C1)Br)C(=O)OCC
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
