3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 76 0 1 0 0 0 0 0999 V2000
-2.0394 1.4669 1.7092 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7090 -1.4821 -1.5448 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1254 1.3148 -0.1717 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8913 -2.3063 1.4287 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8035 2.6693 -0.1518 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9901 2.4673 1.7796 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5663 3.4883 -0.5467 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8970 -4.1771 0.6388 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2990 -2.1035 -1.4112 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9311 4.0124 -0.3167 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3932 0.7196 0.6409 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0498 0.3362 1.1024 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5620 -0.8153 0.1825 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1061 -1.0760 0.1929 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2744 -0.3538 -0.0469 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9277 2.1363 0.4673 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8652 0.2411 -0.1609 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3403 -2.0642 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8395 -1.7483 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5340 -2.0401 -0.9347 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0228 1.5232 0.9882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9905 1.5084 -0.1829 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6057 -0.0521 -1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7695 -0.0219 0.3224 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0370 -0.0670 2.6039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6178 -1.6381 1.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1312 -0.2946 -1.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2640 2.3790 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8825 -3.4379 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0309 0.5058 -1.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8942 0.4043 -2.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7986 -1.0362 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9852 -3.3599 0.5781 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2702 -2.1479 0.5866 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4477 -1.0464 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1425 3.8662 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1850 -2.7687 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1234 4.9984 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4106 -0.4506 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2300 2.9564 0.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6347 0.4059 0.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0270 -2.7242 1.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2285 -2.6525 -0.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4138 -2.5412 -0.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0852 -1.8302 1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7742 -2.1138 -1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3713 1.5514 -1.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8831 0.0264 1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4892 -1.0056 2.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0394 -0.1573 3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4472 0.6932 3.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7817 -0.8358 2.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9193 -2.3467 1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1135 -0.4165 -1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7140 -1.0905 -2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4780 0.6572 -2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2574 -4.0335 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0215 -3.9516 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6041 0.1065 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5726 0.2033 -2.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0382 1.5985 -1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8736 1.4950 -2.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4030 0.0031 -3.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8666 0.0292 -2.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9855 -2.4647 1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4238 -0.4127 -2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8065 -3.6460 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8115 4.9250 -1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6711 4.9759 0.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5851 5.9479 -0.2517 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 22 1 0 0 0 0
5 36 1 0 0 0 0
6 21 2 0 0 0 0
7 28 2 0 0 0 0
8 33 2 0 0 0 0
9 35 1 0 0 0 0
9 37 1 0 0 0 0
10 36 2 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 39 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 40 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 29 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
22 47 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 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
29 33 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 34 1 0 0 0 0
32 35 2 0 0 0 0
34 37 2 0 0 0 0
34 65 1 0 0 0 0
35 66 1 0 0 0 0
36 38 1 0 0 0 0
37 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,7S,10R,11S,13R,14R,16S,19S,20S)-19-(furan-3-yl)-9,9,13,20-tetramethyl-5,12,17-trioxo-4,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docosan-11-yl] acetate
4.2 InChl
InChI=1S/C28H32O10/c1-13(29)35-18-19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)21(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,5)20(18)31/h7,9,11,15-16,18-19,21-22H,6,8,10,12H2,1-5H3/t15-,16-,18-,19+,21-,22+,25-,26-,27-,28+/m0/s1
4.3 InChlKey
IHOHGVDNDQTZGL-MDOWBRFOSA-N
4.4 Canonical SMILES
CC(=O)OC1C2C(OC3C2(COC(=O)C3)C4CCC5(C(OC(=O)C6C5(C4(C1=O)C)O6)C7=COC=C7)C)(C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1[C@H]2[C@@]3(COC(=O)C[C@@H]3OC2(C)C)[C@H]4CC[C@]5([C@@H](OC(=O)[C@@H]6[C@@]5([C@@]4(C1=O)C)O6)C7=COC=C7)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
7. 相关靶点
8. 相关疾病
