3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 0 0 0 0 0 0999 V2000
-7.3106 1.9110 -0.5225 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9161 1.0908 -1.8030 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2378 1.0421 1.7970 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7792 -2.3691 -0.4149 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4504 -2.0743 -1.1530 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9546 -1.2113 -2.0027 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1638 0.1063 -0.7972 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9323 1.4747 -0.3220 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3837 -0.0566 -1.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1215 1.2784 -0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4975 -0.6749 0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0510 -0.7060 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3350 -0.0592 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0861 1.6731 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1996 -1.9706 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6024 -1.7241 1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2801 -0.9607 -0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1855 2.0172 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5746 0.5456 -0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2688 0.6838 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5457 -1.0612 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9411 -1.7728 1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1231 2.0928 -1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3084 -1.8803 0.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4783 -0.1849 -1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8522 3.1169 0.7083 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1598 -1.4626 2.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5256 1.1361 3.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6959 2.0718 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0844 1.5406 0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5686 -1.1106 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2141 0.4715 -2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4738 0.1103 -0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3702 -0.4125 1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7713 -2.8012 0.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9344 -2.2835 -0.7781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4729 -1.5043 2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1037 -2.7003 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4010 1.4796 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0509 3.0748 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4618 0.5208 -1.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8053 -0.0118 0.0600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6777 2.7520 -1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7750 2.6481 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4127 -2.1277 -0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2209 3.7574 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3612 3.4029 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7842 3.3375 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2773 -0.3847 2.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3665 -1.8288 3.1656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0747 -1.9505 2.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5438 -2.4430 -1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5886 1.0326 3.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9513 2.1191 3.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2182 0.3563 3.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 23 1 0 0 0 0
2 25 1 0 0 0 0
3 20 1 0 0 0 0
3 28 1 0 0 0 0
4 21 1 0 0 0 0
4 52 1 0 0 0 0
5 17 2 0 0 0 0
6 25 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 17 1 0 0 0 0
8 18 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 19 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
10 23 1 0 0 0 0
11 16 1 0 0 0 0
11 20 2 0 0 0 0
11 21 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 21 2 0 0 0 0
13 25 1 0 0 0 0
14 20 1 0 0 0 0
14 26 1 0 0 0 0
15 22 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 24 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
22 24 2 3 0 0 0
22 27 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-5-methoxy-4-methyl-6-(3-methyl-6-morpholin-4-yl-6-oxohex-2-enyl)-3H-2-benzofuran-1-one
4.2 InChl
InChI=1S/C21H27NO6/c1-13(5-7-17(23)22-8-10-27-11-9-22)4-6-15-19(24)18-16(12-28-21(18)25)14(2)20(15)26-3/h4,24H,5-12H2,1-3H3
4.3 InChlKey
XRBCEKJGFJYNJE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2COC(=O)C2=C(C(=C1OC)CC=C(C)CCC(=O)N3CCOCC3)O
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
