3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-3.3742 -1.8996 2.1548 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9729 1.8421 -1.7786 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6507 -3.3064 -0.9856 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2206 -2.2854 -0.9868 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5506 -0.2991 0.9299 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5217 0.7048 -1.5014 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.7699 0.0103 -0.7995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7747 0.0761 -1.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6678 -0.9306 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6356 -0.9243 1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7696 -1.9765 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6735 2.1583 -1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8408 0.9144 -0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7109 -0.0386 1.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7925 0.8886 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5601 0.3414 -2.4164 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2425 -2.5307 1.7464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3486 2.7921 -0.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5915 -2.4171 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7782 -1.8557 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5780 3.2029 -1.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0664 2.9684 0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8817 -2.3323 -0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9439 -0.8591 1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5252 3.7896 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0136 3.5552 1.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1508 -1.8121 -0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2131 -0.3392 1.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3165 -0.8156 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2431 3.9658 1.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9652 -3.3041 -1.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6331 0.7164 1.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5968 -0.9592 -2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1845 0.5601 -2.8122 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6443 2.4567 -1.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6397 2.6177 -2.4397 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4449 -0.0650 2.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6186 1.5965 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6051 -0.7417 -2.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4363 0.7987 -3.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5376 0.6283 -2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9069 -3.3380 2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8091 3.0817 -2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8857 2.6486 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7629 2.3827 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7083 -3.1062 -1.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1074 -0.4640 1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4821 4.1101 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7949 3.6903 2.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2668 0.4321 2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9811 4.4214 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9261 -3.5603 -2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3165 -2.9438 -2.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5843 -4.2183 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6855 1.0093 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3371 0.3397 2.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0750 1.6115 1.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 45 1 0 0 0 0
3 19 2 0 0 0 0
4 27 1 0 0 0 0
4 31 1 0 0 0 0
5 29 1 0 0 0 0
5 32 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 14 1 0 0 0 0
11 17 2 0 0 0 0
11 19 1 0 0 0 0
12 18 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
22 26 2 0 0 0 0
22 44 1 0 0 0 0
23 27 1 0 0 0 0
23 46 1 0 0 0 0
24 28 2 0 0 0 0
24 47 1 0 0 0 0
25 30 2 0 0 0 0
25 48 1 0 0 0 0
26 30 1 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
30 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[[benzyl(methyl)amino]methyl]-5-hydroxy-1-benzofuran-3-yl]-(3,4-dimethoxyphenyl)methanone
4.2 InChl
InChI=1S/C26H25NO5/c1-27(14-17-7-5-4-6-8-17)15-19-21(28)10-12-23-25(19)20(16-32-23)26(29)18-9-11-22(30-2)24(13-18)31-3/h4-13,16,28H,14-15H2,1-3H3
4.3 InChlKey
WFFBAQJTUZWJPU-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CC1=CC=CC=C1)CC2=C(C=CC3=C2C(=CO3)C(=O)C4=CC(=C(C=C4)OC)OC)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
