3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 0 0 0 0 0 0999 V2000
-5.7501 -0.4357 1.0250 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1789 0.3384 1.9089 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9959 0.7030 2.4465 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5244 2.9136 -0.3346 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5366 -1.9793 -0.7661 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7293 2.2481 -0.6006 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8573 -0.4505 0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5219 -1.2314 -1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2949 -0.6579 -1.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2082 -0.3941 -0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4969 -0.2935 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2892 0.9964 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0018 -1.1669 0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8840 -0.2154 -1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8360 0.0398 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4692 -0.0566 1.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1626 0.1043 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4273 0.2285 -0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5150 0.4195 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9914 0.5616 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1554 0.4978 1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1327 0.2101 -2.2970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3697 2.0149 -0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7695 1.2224 -0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3968 1.0024 0.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5057 -0.0563 0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1952 3.6096 -0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9690 -1.4075 0.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9899 -2.2229 0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9537 -3.3695 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9132 -3.1730 -0.9483 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3059 -2.2764 -0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3717 -1.2443 -1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9493 -1.3688 -2.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5461 0.2785 -2.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1483 1.0319 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4795 1.5882 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5623 1.5067 0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7111 -2.1880 1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2467 -0.6567 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9068 -1.2162 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6928 -0.2881 -2.3807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6811 0.0080 2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2674 -0.0265 -1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5729 0.1483 0.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7580 0.9389 -2.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3176 -0.7858 -2.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8984 0.4765 -2.5411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5386 1.5263 -1.3384 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3500 0.2912 -1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8285 1.9444 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6282 0.7249 1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9532 -0.1402 1.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3017 0.2514 0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6537 3.6613 -1.8253 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3774 4.3332 -0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9363 3.8701 -0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3768 -2.0187 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3085 -4.2309 0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2566 -3.7556 -1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 21 2 0 0 0 0
4 23 2 0 0 0 0
5 28 1 0 0 0 0
5 31 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 16 2 0 0 0 0
12 36 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
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
18 19 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
20 45 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
24 25 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 28 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
29 58 1 0 0 0 0
30 31 2 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-(furan-2-yl)propyl]-N-methyl-2-(2,2,6-trimethyl-8-oxo-3,4-dihydropyrano[3,2-g]chromen-7-yl)acetamide
4.2 InChl
InChI=1S/C25H29NO5/c1-16-19-13-17-9-10-25(2,3)31-21(17)15-22(19)30-24(28)20(16)14-23(27)26(4)11-5-7-18-8-6-12-29-18/h6,8,12-13,15H,5,7,9-11,14H2,1-4H3
4.3 InChlKey
HLEJFMLWPMXZTD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=C3CCC(OC3=C2)(C)C)CC(=O)N(C)CCCC4=CC=CO4
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
