3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
-5.7649 -0.2815 -0.6613 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3731 -2.1935 -0.1321 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6955 -3.0848 0.1437 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7085 -0.7326 1.5064 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1468 1.7379 -0.6475 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3285 1.0191 -0.5172 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1348 -0.6537 -0.7748 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7912 0.1454 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0636 0.9941 0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2483 -1.0944 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4404 -0.2678 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3680 0.2865 0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5716 -1.3480 -0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7208 1.2037 0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4475 -0.7882 0.7254 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2385 1.7896 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8950 -0.7932 1.1455 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2396 0.9695 -0.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0415 -2.1077 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0941 1.6608 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0085 -2.6920 -0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8439 -0.7302 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3647 3.2129 0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6675 1.1808 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3151 -0.7115 0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5755 -0.6114 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1262 0.7933 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5905 3.0972 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4329 2.1903 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1012 -1.7006 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1195 0.0156 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3602 1.9437 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1745 2.4072 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1767 1.7474 1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0707 -2.7069 -1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8520 -3.4407 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4428 -2.9845 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6888 -1.5868 -0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6450 0.1778 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8185 3.4274 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4089 3.4992 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9576 3.8480 -0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2242 1.3116 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1012 0.3311 -1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8128 2.0744 -1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7152 -0.6170 -1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9701 -1.0903 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8969 -1.1598 0.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1139 3.2773 0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2373 3.3279 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7103 3.7442 -0.6210 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 10 1 0 0 0 0
2 19 1 0 0 0 0
3 19 2 0 0 0 0
4 25 2 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 27 2 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
7 46 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
11 13 2 0 0 0 0
12 15 2 0 0 0 0
12 20 1 0 0 0 0
13 21 1 0 0 0 0
14 29 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 23 1 0 0 0 0
17 22 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 24 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 25 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 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]acetate
4.2 InChl
InChI=1S/C21H23NO6/c1-10-13(4)27-19-12(3)20-16(8-15(10)19)11(2)14(21(25)28-20)6-7-17(23)22-9-18(24)26-5/h8H,6-7,9H2,1-5H3,(H,22,23)
4.3 InChlKey
VBWHXZIFKDKBQT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(OC2=C(C3=C(C=C12)C(=C(C(=O)O3)CCC(=O)NCC(=O)OC)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
