3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
-1.2579 -1.9685 -0.4602 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0126 -1.2616 -0.1181 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9844 -2.2922 -0.5931 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5751 0.8748 -2.1161 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0085 -1.0441 -0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6147 1.1977 -1.0622 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0119 -0.3750 1.3072 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1564 0.2006 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7722 0.7131 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2670 -0.1183 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3544 -1.1278 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5857 0.4296 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7194 0.2603 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2959 0.9876 0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7007 -0.8995 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6161 -1.7236 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9149 0.8959 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0510 -1.5337 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6088 2.1723 0.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2725 0.8014 -1.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4726 1.1532 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7403 -0.1670 0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3379 2.2481 0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2432 1.7262 -2.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1787 -0.1888 0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1968 0.6513 2.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7580 -1.6117 1.5263 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3180 -0.5983 0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8270 1.0126 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2114 2.0256 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7403 -2.7585 -0.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4237 2.5244 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1733 2.8028 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9597 2.3648 1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2109 1.9581 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8780 1.3072 1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8123 -0.3019 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4284 2.3280 0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9843 2.9959 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9295 2.4966 1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1485 1.1515 -2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5768 1.6706 -3.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5069 2.7738 -2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7799 0.2772 3.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7338 1.6104 2.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2705 0.8201 2.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8273 -1.3824 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5558 -2.3370 0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4601 -2.0383 2.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 18 2 0 0 0 0
4 20 2 0 0 0 0
5 25 2 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 14 1 0 0 0 0
9 10 2 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
13 20 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
16 31 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
21 25 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(dimethylamino)-2-oxoethyl]-2-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-methylacetamide
4.2 InChl
InChI=1S/C20H22N2O5/c1-11-10-26-16-8-17-14(6-13(11)16)12(2)15(20(25)27-17)7-18(23)22(5)9-19(24)21(3)4/h6,8,10H,7,9H2,1-5H3
4.3 InChlKey
DSNWLJNNLZUXIY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=COC2=CC3=C(C=C12)C(=C(C(=O)O3)CC(=O)N(C)CC(=O)N(C)C)C
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
