3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 1 0 0 0 0 0999 V2000
-3.0361 1.8934 0.0433 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1153 1.3406 0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0661 0.1941 -0.4266 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5011 -0.3788 0.4046 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.8874 -0.3188 -1.7022 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7647 -0.8539 1.0712 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6135 -0.3925 -0.4809 N 0 3 0 0 0 0 0 0 0 0 0 0
4.0122 -3.2069 -0.6749 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5804 -0.7332 0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4936 0.6486 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2511 -0.4949 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1584 0.5294 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1053 -0.9844 0.4064 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3378 -1.8768 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6732 -1.7576 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6294 -0.8700 0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8946 0.2199 -0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7538 2.5658 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7622 3.7012 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6124 -2.2264 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1832 3.0011 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5149 1.3771 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2383 -1.0334 1.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8966 -2.8650 0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2512 -2.6579 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3320 -0.7966 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6144 2.7435 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0945 2.4974 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8861 3.5273 -0.8629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3990 3.7711 0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2175 4.6552 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7773 3.9091 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3445 3.0549 -0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8555 3.0059 1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 17 2 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 16 2 0 0 0 0
7 11 1 0 0 0 0
8 20 3 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 15 1 0 0 0 0
12 22 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
13 23 1 0 0 0 0
14 15 2 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
18 19 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
M CHG 2 4 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-cyano-3-(3-methoxy-4-nitrophenyl)iminopropanoate
4.2 InChl
InChI=1S/C13H13N3O5/c1-3-21-13(17)9(7-14)8-15-10-4-5-11(16(18)19)12(6-10)20-2/h4-6,8-9H,3H2,1-2H3
4.3 InChlKey
LDCMJHMWIKCZKI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(C=NC1=CC(=C(C=C1)[N+](=O)[O-])OC)C#N
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
