3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 0 0 0 0 0 0999 V2000
3.5447 -1.8498 0.5892 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5683 -2.8600 0.4393 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8659 -0.4871 -0.1106 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7495 2.9856 -0.2512 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.6739 1.9434 -0.4224 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7802 0.4415 0.2299 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4371 1.9379 -0.2175 N 0 3 0 0 0 0 0 0 0 0 0 0
1.0221 -1.0688 -2.6033 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1918 0.4450 0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2321 1.7392 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0693 -0.7591 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0728 0.2001 -0.6179 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6673 2.4857 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7829 -0.5150 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6297 -0.7074 -0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6674 -0.5300 0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4163 0.6879 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4943 -1.7047 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7924 0.7014 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8703 -1.6911 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5193 -0.4881 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2926 -0.9068 -1.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3749 -0.3445 1.3275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4454 1.3971 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4436 1.6024 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0177 2.3316 -0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8425 -0.7624 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9363 0.9789 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1272 0.1924 -0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8695 1.9277 1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4437 2.6810 1.7758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2568 3.4492 0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9452 -0.4035 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8258 1.6010 0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9943 -2.6458 0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5027 -2.6736 0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1459 -1.3637 -0.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 20 1 0 0 0 0
2 36 1 0 0 0 0
3 21 1 0 0 0 0
3 37 1 0 0 0 0
4 7 1 0 0 0 0
5 7 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 19 1 0 0 0 0
8 22 3 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 15 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 22 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 21 2 0 0 0 0
20 21 1 0 0 0 0
M CHG 2 4 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
(E)-2-cyano-3-(3,4-dihydroxy-5-nitrophenyl)-N,N-diethylprop-2-enamide
4.2 InChl
InChI=1S/C14H15N3O5/c1-3-16(4-2)14(20)10(8-15)5-9-6-11(17(21)22)13(19)12(18)7-9/h5-7,18-19H,3-4H2,1-2H3/b10-5+
4.3 InChlKey
JRURYQJSLYLRLN-BJMVGYQFSA-N
4.4 Canonical SMILES
CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)O)O)[N+](=O)[O-])C#N
4.5 lsomeric SMILES
CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C#N
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
