3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 72 0 1 0 0 0 0 0999 V2000
1.5293 -2.1222 1.4581 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5337 0.7211 -1.5044 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7217 -1.6255 -0.2734 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3676 1.7353 1.2533 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1244 -3.4657 0.9019 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3902 -3.8093 -0.8124 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1055 3.7605 0.5698 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4396 2.6074 0.1625 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1137 1.9914 1.9371 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0821 1.7825 -1.3178 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8911 -1.3283 0.4184 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6135 -1.0710 0.8377 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1280 0.1396 -0.0244 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6782 0.3496 -0.0422 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7319 -0.1432 -0.1231 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5677 -2.6756 0.1570 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2314 -0.9888 -0.5611 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2972 1.4233 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1947 1.1781 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2237 1.2508 -1.1552 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5275 -2.3238 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0182 -2.1367 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6168 -0.6699 -1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2150 -0.3909 0.3134 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6829 -0.7796 2.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2247 0.8532 1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6899 -0.0829 -1.6796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9605 -2.7605 -0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3979 2.6984 -0.7338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9128 -1.4761 -2.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7765 -0.8652 -0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1803 0.6891 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3635 2.7965 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8683 0.8584 -1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5434 1.8069 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7045 2.0731 -1.1379 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9155 -0.1558 -1.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9528 -3.5319 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6329 -1.2564 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6905 2.0404 0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3808 2.0362 -0.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7530 2.0387 0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3602 1.1868 1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6056 1.1968 -2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3961 -3.0615 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5308 -2.0047 1.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2887 -0.5181 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2298 -1.5886 2.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1714 0.1420 2.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7085 -0.7192 2.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5416 0.0263 1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4704 1.4012 1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6847 -0.0880 -2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1679 0.8295 -2.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1972 -0.9330 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8320 3.2612 -1.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4548 3.1687 -0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9347 -2.5519 -2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8771 -1.1826 -2.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1637 -1.2807 -3.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6352 -0.3254 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7093 -0.4820 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9210 -1.9231 0.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8237 0.2007 -2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3995 2.8085 -1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2457 0.8602 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
3 24 1 0 0 0 0
3 28 1 0 0 0 0
4 26 1 0 0 0 0
4 33 1 0 0 0 0
5 21 2 0 0 0 0
6 28 2 0 0 0 0
7 33 2 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 35 2 0 0 0 0
10 36 1 0 0 0 0
10 66 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
14 26 1 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 38 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 29 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
24 32 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
29 33 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 34 2 0 0 0 0
32 35 1 0 0 0 0
34 36 1 0 0 0 0
34 64 1 0 0 0 0
36 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,7S,10R,13R,14R,16S,19R,20S)-19-(2-hydroxy-5-oxo-2H-furan-4-yl)-9,9,13,20-tetramethyl-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosane-5,12,17-trione
4.2 InChl
InChI=1S/C26H30O10/c1-22(2)13-8-14(27)24(4)12(25(13)10-32-16(28)9-15(25)35-22)5-6-23(3)18(11-7-17(29)33-20(11)30)34-21(31)19-26(23,24)36-19/h7,12-13,15,17-19,29H,5-6,8-10H2,1-4H3/t12-,13-,15-,17?,18-,19+,23-,24-,25+,26+/m0/s1
4.3 InChlKey
DNNFETMOXYZICP-OKRPZFHJSA-N
4.4 Canonical SMILES
CC1(C2CC(=O)C3(C(C24COC(=O)CC4O1)CCC5(C36C(O6)C(=O)OC5C7=CC(OC7=O)O)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=CC(OC5=O)O)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 吴芋 |
fruit of Diverseflower Evodia |
Fructus Evodiae |
| 柚花 |
Flos Citri grandis |
- |
7. 相关靶点
8. 相关疾病
