3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 69 0 0 0 0 0 0 0999 V2000
-1.7645 -2.4148 0.4405 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4397 -1.9139 0.4852 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7353 2.7581 -1.3984 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9824 4.2923 1.0817 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0411 2.1217 -1.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5015 1.0775 -0.0844 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6110 3.7103 -1.5521 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6767 2.2311 2.9061 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3814 -2.4287 2.0787 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9103 -1.3827 -1.7046 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1908 -3.4975 0.5316 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3509 -0.7019 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4595 0.3477 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0044 -4.0034 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2580 -3.8545 -0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1926 -3.6107 0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5800 -3.2990 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2808 1.6228 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1403 2.9973 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9233 1.3051 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1733 0.7781 -0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4557 2.7082 -0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9843 1.9617 1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4583 0.1428 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7084 -0.3842 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6154 1.3833 -1.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1439 0.6370 1.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1818 -4.8449 -0.9329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1867 -4.6892 -1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8655 -1.9125 1.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6321 -1.0623 -0.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9398 -5.1895 -1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7640 3.9438 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6699 4.8415 0.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6715 1.7241 -1.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3458 0.1614 0.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9330 3.3288 -2.8881 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5348 1.1153 3.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9404 -4.4128 0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8736 -3.4238 2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3666 -3.4740 -0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9009 -3.7991 1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4093 -0.1312 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3583 -1.0778 1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8602 1.1059 -2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0280 -0.1858 1.8941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1591 -5.2285 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0664 -4.9537 -1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8421 -5.8464 -2.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1491 4.7591 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7563 4.2068 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4265 3.8162 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7070 5.8779 1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9741 4.2849 1.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3193 4.8315 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1149 2.4856 -2.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5237 0.7757 -2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2554 1.7086 -0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3655 0.5563 0.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0899 0.1019 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3588 -0.8217 0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9055 2.8276 -2.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1311 2.7379 -3.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0188 4.2502 -3.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2902 1.5147 4.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4742 0.5618 3.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6988 0.4719 3.4876 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 30 1 0 0 0 0
2 17 1 0 0 0 0
2 31 1 0 0 0 0
3 18 1 0 0 0 0
3 33 1 0 0 0 0
4 19 1 0 0 0 0
4 34 1 0 0 0 0
5 20 1 0 0 0 0
5 35 1 0 0 0 0
6 21 1 0 0 0 0
6 36 1 0 0 0 0
7 22 1 0 0 0 0
7 37 1 0 0 0 0
8 23 1 0 0 0 0
8 38 1 0 0 0 0
9 30 2 0 0 0 0
10 31 2 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 24 2 0 0 0 0
12 25 1 0 0 0 0
12 30 1 0 0 0 0
13 26 2 0 0 0 0
13 27 1 0 0 0 0
13 31 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 29 2 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
21 25 2 0 0 0 0
22 26 1 0 0 0 0
23 27 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
28 32 2 0 0 0 0
28 47 1 0 0 0 0
29 32 1 0 0 0 0
29 48 1 0 0 0 0
32 49 1 0 0 0 0
33 50 1 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
34 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
36 61 1 0 0 0 0
37 62 1 0 0 0 0
37 63 1 0 0 0 0
37 64 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
[6-[(3,4,5-trimethoxybenzoyl)oxymethyl]pyridin-2-yl]methyl 3,4,5-trimethoxybenzoate
4.2 InChl
InChI=1S/C27H29NO10/c1-31-20-10-16(11-21(32-2)24(20)35-5)26(29)37-14-18-8-7-9-19(28-18)15-38-27(30)17-12-22(33-3)25(36-6)23(13-17)34-4/h7-13H,14-15H2,1-6H3
4.3 InChlKey
DIIBXMIIOQXTHW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C(=O)OCC2=NC(=CC=C2)COC(=O)C3=CC(=C(C(=C3)OC)OC)OC
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
