3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
-2.0915 -1.5599 2.5813 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0247 -1.4088 -0.1122 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7877 2.4541 -0.2083 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2595 1.2977 0.0184 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9884 -0.1914 -3.1928 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5755 -1.1090 0.2469 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4871 4.0822 1.8830 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7758 2.1044 -3.2434 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9510 -3.6021 1.3131 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4001 -2.1195 -0.6518 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5995 -0.3317 1.9883 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1904 -0.0928 -1.2783 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4401 0.3923 1.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3903 0.5169 -0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6079 -0.7846 0.9886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6935 -0.1758 0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7470 -2.1573 1.0707 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8504 -2.7003 2.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6429 -0.3707 -0.8624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1110 0.6914 -2.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7276 1.7776 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1030 1.6533 1.8927 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0191 2.3458 1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3647 -0.0499 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6432 -2.7922 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9109 -1.1975 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2421 -0.7695 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6942 0.2045 -1.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2300 -1.4489 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3144 3.6614 1.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3156 0.9885 -3.0448 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0134 -0.0466 -1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2813 -0.8734 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0993 -0.0538 -1.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4984 -2.3364 1.7761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7782 4.5574 2.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3497 -0.0752 -3.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5869 -0.4803 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0924 0.2314 2.7893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8209 -1.0958 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4089 -3.1144 2.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1515 -3.4416 1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6048 1.6681 -2.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5873 0.1358 -3.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6852 2.0775 2.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7892 -3.8655 0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 -1.6550 0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5533 0.8553 -2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0506 -1.3640 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7780 0.4343 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8406 3.3530 0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4804 0.4908 -2.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7227 -0.7581 -2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7647 0.6513 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6926 1.6248 0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2603 -1.8985 2.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5970 -2.4905 2.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9049 4.3489 3.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7211 4.4087 1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4873 5.6036 2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7995 -1.0713 -3.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3895 0.3072 -4.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9085 0.5765 -2.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1221 -4.1486 2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5725 -0.8343 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5527 -0.7767 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5321 0.6115 -0.4682 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 16 1 0 0 0 0
2 49 1 0 0 0 0
3 21 1 0 0 0 0
3 51 1 0 0 0 0
4 24 1 0 0 0 0
4 55 1 0 0 0 0
5 31 1 0 0 0 0
5 37 1 0 0 0 0
6 33 1 0 0 0 0
6 38 1 0 0 0 0
7 30 2 0 0 0 0
8 31 2 0 0 0 0
9 35 1 0 0 0 0
9 64 1 0 0 0 0
10 25 1 0 0 0 0
10 27 2 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 22 2 0 0 0 0
14 16 2 0 0 0 0
14 21 1 0 0 0 0
15 17 1 0 0 0 0
15 24 2 0 0 0 0
17 18 1 0 0 0 0
17 25 2 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 26 2 0 0 0 0
19 28 1 0 0 0 0
20 31 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
23 30 1 0 0 0 0
24 27 1 0 0 0 0
25 46 1 0 0 0 0
26 29 1 0 0 0 0
26 47 1 0 0 0 0
27 34 1 0 0 0 0
28 32 2 0 0 0 0
28 48 1 0 0 0 0
29 33 2 0 0 0 0
29 35 1 0 0 0 0
30 36 1 0 0 0 0
32 33 1 0 0 0 0
32 50 1 0 0 0 0
34 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
36 58 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
37 61 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
38 65 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[3-acetyl-2,6-dihydroxy-5-(7-hydroxy-6-methyl-1,3-dihydrofuro[3,4-c]pyridin-1-yl)phenyl]-3-[3-(hydroxymethyl)-4-methoxyphenyl]propanoate
4.2 InChl
InChI=1S/C28H29NO9/c1-13-25(33)23-17(10-29-13)12-38-28(23)20-8-18(14(2)31)26(34)24(27(20)35)19(9-22(32)37-4)15-5-6-21(36-3)16(7-15)11-30/h5-8,10,19,28,30,33-35H,9,11-12H2,1-4H3
4.3 InChlKey
IDEWDAYPFNITEN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC=C2COC(C2=C1O)C3=CC(=C(C(=C3O)C(CC(=O)OC)C4=CC(=C(C=C4)OC)CO)O)C(=O)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
