3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 0 0 0 0 0 0999 V2000
4.1395 -0.3356 -0.1157 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9425 2.4237 -0.3215 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3238 -1.7477 -0.4273 O 0 5 0 0 0 0 0 0 0 0 0 0
5.3916 -2.6183 0.1455 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4969 0.1957 0.2832 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0825 -1.6187 -0.2118 N 0 3 0 0 0 0 0 0 0 0 0 0
-6.4568 -0.1888 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9572 -0.1181 0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2671 -0.4760 -0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1080 0.1987 1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7659 -0.5155 -0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6233 0.1987 1.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8897 -0.9785 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9837 1.3750 0.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5733 -0.8333 -1.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1232 0.1968 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5164 -0.9794 0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6104 1.3741 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3038 1.2705 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7394 0.9465 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8039 1.7293 -0.7043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4742 -0.3718 -0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9305 0.8731 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6433 -0.9718 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7841 0.7613 0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7759 0.6445 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6330 -1.0746 -0.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0633 0.2962 -1.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9503 -1.4351 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3288 -0.5274 2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4026 1.1744 1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0912 0.4503 -0.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9743 -1.2735 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3772 -1.9016 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5464 2.2972 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2951 -1.8097 -2.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6420 -0.8555 -1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4115 -0.0770 -2.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0429 -1.9042 1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1891 2.3234 0.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9616 -0.7015 0.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7771 2.7851 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9464 1.1374 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 22 1 0 0 0 0
2 19 2 0 0 0 0
3 6 1 0 0 0 0
4 6 2 0 0 0 0
5 16 1 0 0 0 0
5 19 1 0 0 0 0
5 41 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 17 1 0 0 0 0
13 34 1 0 0 0 0
14 18 2 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 23 2 0 0 0 0
23 43 1 0 0 0 0
M CHG 2 3 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
N-(4-hexylphenyl)-5-nitrofuran-2-carboxamide
4.2 InChl
InChI=1S/C17H20N2O4/c1-2-3-4-5-6-13-7-9-14(10-8-13)18-17(20)15-11-12-16(23-15)19(21)22/h7-12H,2-6H2,1H3,(H,18,20)
4.3 InChlKey
WZVGWJZGQFSRBG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCC1=CC=C(C=C1)NC(=O)C2=CC=C(O2)[N+](=O)[O-]
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
