3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 71 0 1 0 0 0 0 0999 V2000
-1.5090 -2.1705 -1.5134 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6877 -1.5654 0.3370 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1574 0.3737 -2.9129 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7179 -2.2351 1.6651 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4551 1.0252 0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4187 -3.7630 0.8372 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5771 2.0184 1.1847 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5523 0.2368 2.2154 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7075 2.7058 1.6135 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1339 3.9097 -0.1555 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9113 -1.3640 -0.4668 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6473 -1.2790 -0.5684 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7229 -0.1064 -0.1566 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0988 0.2293 -0.6539 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5997 -2.6873 -0.1866 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6741 0.5189 -0.7141 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2713 1.0645 -1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1710 0.9910 -1.6299 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2401 -0.4149 -0.4271 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3698 -0.2862 0.4792 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3321 -1.7839 0.6998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1282 -2.1979 -1.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8445 -1.7175 0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5714 0.2554 1.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9729 -2.7284 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9411 -0.2485 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2707 0.2660 -2.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8733 2.0365 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1851 0.7044 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6419 -1.2947 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4391 -0.4854 1.9942 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8363 2.7081 0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6654 1.6687 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7632 0.9227 1.2299 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0521 2.1321 0.7551 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5759 2.5610 -0.1392 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8598 0.6761 0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9830 -3.5470 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3808 2.0065 -0.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9458 1.1432 -1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4964 2.0157 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3958 -0.6706 -1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0267 0.2538 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7332 -1.9152 -2.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2085 -2.2643 -1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8120 -3.2340 -1.5457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1739 -2.0858 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2277 -2.4268 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0386 1.2162 1.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0100 -0.5122 1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5320 0.3350 1.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2763 0.6920 -2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3642 -0.7888 -2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6753 0.7377 -2.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1058 2.6895 -0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5777 -0.2607 -2.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3616 -1.2049 -1.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7292 -1.1482 -0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4429 -2.3202 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9532 0.1953 2.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2536 -1.5094 2.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5159 -0.2929 2.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7434 3.7865 0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4302 1.7843 -1.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5905 2.5083 -0.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9137 4.4693 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 19 1 0 0 0 0
2 25 1 0 0 0 0
3 18 1 0 0 0 0
3 56 1 0 0 0 0
4 21 2 0 0 0 0
5 26 1 0 0 0 0
5 35 1 0 0 0 0
6 25 2 0 0 0 0
7 34 1 0 0 0 0
7 36 1 0 0 0 0
8 34 2 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 13 1 0 0 0 0
11 15 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 24 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
15 25 1 0 0 0 0
15 38 1 0 0 0 0
16 20 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 29 1 0 0 0 0
19 42 1 0 0 0 0
20 23 1 0 0 0 0
20 26 1 0 0 0 0
20 43 1 0 0 0 0
21 23 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 32 2 0 0 0 0
28 55 1 0 0 0 0
29 33 2 0 0 0 0
29 34 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 35 1 0 0 0 0
32 63 1 0 0 0 0
33 36 1 0 0 0 0
33 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,4S,7R,8S,10S,11R,12R,18R)-10-hydroxy-7-(2-hydroxy-5-oxo-2H-furan-4-yl)-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icos-13-ene-5,15,20-trione
4.2 InChl
InChI=1S/C26H30O10/c1-22(2)13-9-14(28)25(5)17(23(13,3)7-6-15(29)35-22)12(27)10-24(4)18(11-8-16(30)33-20(11)31)34-21(32)19-26(24,25)36-19/h6-8,12-13,16-19,27,30H,9-10H2,1-5H3/t12-,13-,16?,17+,18-,19+,23-,24-,25+,26+/m0/s1
4.3 InChlKey
JIAPMSWYQSGTCN-MRQVAVPUSA-N
4.4 Canonical SMILES
CC1(C2CC(=O)C3(C(C2(C=CC(=O)O1)C)C(CC4(C35C(O5)C(=O)OC4C6=CC(OC6=O)O)C)O)C)C
4.5 lsomeric SMILES
C[C@@]12C[C@@H]([C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=CC(OC6=O)O)C)(C)C)C)O
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
