3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 85 0 1 0 0 0 0 0999 V2000
1.4031 2.6517 -0.9565 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3788 4.9658 0.8312 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4300 0.0913 0.3308 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6981 4.2247 -1.6280 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2297 -1.1888 -0.2335 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5252 0.2683 -0.8551 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8235 -0.4122 2.0395 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3053 -1.1333 2.0724 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6394 -1.9465 -2.2259 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5630 -0.2521 -2.8429 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4985 0.1581 4.1741 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6575 -2.8074 -1.0725 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3050 -5.6848 -0.1398 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9123 -0.8383 -0.2615 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2337 2.6216 -0.0386 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1869 1.1359 0.5265 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1166 3.3289 1.1702 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6182 3.5949 1.1001 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0081 3.0105 -0.9112 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5551 0.7687 1.2300 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5052 3.3341 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0884 0.1621 -0.6720 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2969 1.9637 1.8776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2541 1.9629 -2.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3032 0.5126 -1.5394 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8789 0.9358 1.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3084 3.3246 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8459 2.6654 -0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6082 4.7467 -0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2526 -0.8364 0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1746 -2.1423 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5792 -0.1088 -1.6302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1598 -0.6758 3.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1081 -1.4672 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0228 -3.4978 -0.5406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7894 -0.3330 -0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0555 -2.1443 3.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1431 -1.2137 -1.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0474 -2.4443 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0009 -3.9326 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7472 -4.6004 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9371 -0.2020 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0188 -0.7220 -1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1014 -2.0539 -2.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7590 -5.2701 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2462 -0.5202 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6590 4.1051 1.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1031 3.3942 2.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3585 0.0747 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7813 0.2347 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9157 2.0789 2.9017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3669 1.7484 1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4546 2.0493 -2.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1774 2.2163 -2.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2621 -0.1367 -2.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8918 1.1277 1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6818 1.5954 2.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1238 4.0082 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8329 2.4548 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0185 3.8446 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6829 3.2548 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9551 1.6636 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9702 2.5622 -1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2764 5.3879 -0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6464 5.2482 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0045 4.6904 -1.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7448 5.4795 1.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4302 4.4187 -2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0144 -2.3022 4.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1345 -2.5443 3.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9286 -2.6587 3.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5480 -0.5097 -2.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3862 -2.9630 0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7918 -3.3506 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6017 -4.7720 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1906 0.0857 1.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4043 -0.9456 -2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4850 -2.2277 -3.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2297 -6.0277 1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8277 -0.5663 1.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
2 67 1 0 0 0 0
3 20 1 0 0 0 0
3 30 1 0 0 0 0
4 19 1 0 0 0 0
4 68 1 0 0 0 0
5 22 1 0 0 0 0
5 31 1 0 0 0 0
6 25 1 0 0 0 0
6 32 1 0 0 0 0
7 26 1 0 0 0 0
7 33 1 0 0 0 0
8 30 2 0 0 0 0
9 31 2 0 0 0 0
10 32 2 0 0 0 0
11 33 2 0 0 0 0
12 39 1 0 0 0 0
12 44 1 0 0 0 0
13 41 1 0 0 0 0
13 45 1 0 0 0 0
14 43 1 0 0 0 0
14 46 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 22 1 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 23 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
19 24 1 0 0 0 0
19 27 1 0 0 0 0
20 23 1 0 0 0 0
20 49 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
22 25 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 34 1 0 0 0 0
31 35 1 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
34 38 1 0 0 0 0
34 39 2 0 0 0 0
35 40 1 0 0 0 0
35 41 2 0 0 0 0
36 42 1 0 0 0 0
36 43 2 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
38 44 2 0 0 0 0
38 72 1 0 0 0 0
39 73 1 0 0 0 0
40 45 2 0 0 0 0
40 74 1 0 0 0 0
41 75 1 0 0 0 0
42 46 2 0 0 0 0
42 76 1 0 0 0 0
43 77 1 0 0 0 0
44 78 1 0 0 0 0
45 79 1 0 0 0 0
46 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,4S,5R,6R,7S,9R,12R)-6-(acetyloxymethyl)-4,5-bis(furan-3-carbonyloxy)-2,12-dihydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-3-carboxylate
4.2 InChl
InChI=1S/C32H34O14/c1-17(33)42-16-31-23(44-27(36)19-6-9-40-14-19)11-21-24(34)32(31,46-29(21,2)3)30(4,38)12-22(43-26(35)18-5-8-39-13-18)25(31)45-28(37)20-7-10-41-15-20/h5-10,13-15,21-25,34,38H,11-12,16H2,1-4H3/t21-,22+,23+,24-,25+,30+,31-,32+/m1/s1
4.3 InChlKey
OVCJHKSGVQTJDE-PKAOLPJBSA-N
4.4 Canonical SMILES
CC(=O)OC[C@]12[C@H](C[C@@H]3[C@H]([C@@]1([C@@](C[C@@H]([C@@H]2OC(=O)C4=COC=C4)OC(=O)C5=COC=C5)(C)O)OC3(C)C)O)OC(=O)C6=COC=C6
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
