3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
-8.3461 -0.4915 0.5296 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5638 -1.8438 0.0624 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8388 -0.4529 1.8907 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0907 -1.1122 -0.5461 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9128 -0.1252 -0.2214 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2965 3.2427 -1.1232 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5884 1.9930 1.4886 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9982 -1.9704 0.4148 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4230 -0.2636 0.0710 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.8434 -0.1275 -0.2158 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6857 -1.1569 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3838 1.2429 0.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8974 1.1656 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6472 0.7528 -0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9311 -1.5904 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1677 0.4981 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7056 -0.7991 -0.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2517 1.5307 -0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3392 -1.0765 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0880 1.2277 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5410 -0.0431 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1569 -2.4290 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2622 2.0723 -0.8185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3835 1.1440 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6720 1.4857 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8130 0.5922 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7226 0.8787 0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9739 -0.5552 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7933 0.0177 0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0445 -1.4161 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9542 -1.1296 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8122 1.8645 2.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1019 -3.1259 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0316 -0.2518 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7050 -2.1396 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3803 -1.2515 1.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9922 2.0720 -0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1460 1.4405 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4294 1.8941 0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1759 1.2862 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8445 1.7423 -0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8981 0.7738 -1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0331 -1.7746 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4919 -2.3770 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5826 2.5267 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1933 -2.6921 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 -2.4882 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2018 -3.1799 -0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9486 2.5122 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2791 -0.7936 -1.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5035 0.2397 1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1105 -2.2886 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7623 2.8441 3.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7936 1.5365 2.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2859 1.1588 3.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9874 -3.6807 -0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2420 -3.7921 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2643 -2.8543 -1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
5 21 1 0 0 0 0
5 24 1 0 0 0 0
6 23 2 0 0 0 0
7 27 1 0 0 0 0
7 32 1 0 0 0 0
8 31 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 3 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 31 2 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
30 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(2,4-dimethoxyphenyl)methylidene]-3-[(3R)-1,1-dioxothiolan-3-yl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
4.2 InChl
InChI=1S/C24H25NO7S/c1-14-23-16(11-25(13-31-23)17-6-7-33(27,28)12-17)8-19-22(26)21(32-24(14)19)9-15-4-5-18(29-2)10-20(15)30-3/h4-5,8-10,17H,6-7,11-13H2,1-3H3/t17-/m1/s1
4.3 InChlKey
YKOXDPSQBPHMAC-QGZVFWFLSA-N
4.4 Canonical SMILES
CC1=C2C(=CC3=C1OC(=CC4=C(C=C(C=C4)OC)OC)C3=O)CN(CO2)[C@@H]5CCS(=O)(=O)C5
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
