3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-0.8076 -0.6635 -0.1819 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9105 0.1789 -0.7977 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7698 -4.1771 0.2549 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1156 0.4340 1.4930 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6726 3.0112 1.0986 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.9527 2.6976 -1.0560 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5998 1.5551 0.0965 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4240 2.3870 0.0389 N 0 3 0 0 0 0 0 0 0 0 0 0
0.7536 -2.3655 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5229 -0.9991 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4819 -1.8581 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3288 2.1776 1.1922 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0719 1.8706 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5390 -3.0019 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8521 -0.6519 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5606 -0.1197 -0.5065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0161 -2.9155 -0.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0773 -2.0357 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5184 0.7079 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8021 -1.9648 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7207 -0.8636 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4822 1.3114 1.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3753 3.0936 -1.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0240 -0.1399 1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3340 -0.4847 -1.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9155 0.9323 1.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2254 0.5876 -1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5160 1.2961 0.0795 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6856 3.1650 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6430 2.3324 2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1568 2.0212 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8808 1.0162 -1.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3830 0.9438 -0.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1864 -3.9791 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0900 -2.4276 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2507 -2.9405 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2029 1.1449 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1297 0.3311 1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0081 1.7893 2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2915 2.9441 -1.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5622 3.9762 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7338 3.3066 -2.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5652 -0.4088 2.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1195 -1.0253 -1.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1183 1.4614 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6743 0.8425 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 14 2 0 0 0 0
4 19 2 0 0 0 0
5 8 1 0 0 0 0
6 8 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 28 1 0 0 0 0
9 10 2 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 20 2 3 0 0 0
12 22 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 23 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
M CHG 2 5 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
[2-[(4-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diethylcarbamate
4.2 InChl
InChI=1S/C20H18N2O6/c1-3-21(4-2)20(24)27-15-9-10-16-17(12-15)28-18(19(16)23)11-13-5-7-14(8-6-13)22(25)26/h5-12H,3-4H2,1-2H3
4.3 InChlKey
ZYDBEIGXEMZKCH-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C(=O)OC1=CC2=C(C=C1)C(=O)C(=CC3=CC=C(C=C3)[N+](=O)[O-])O2
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
