3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
-2.4600 0.5193 -0.9047 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0495 -0.3948 -0.9647 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8663 2.8288 -0.6933 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6555 -2.2445 -0.4420 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6836 -3.4892 1.2404 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0335 1.5230 1.3679 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8305 -1.7288 -1.8175 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2315 3.5581 -2.7913 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2890 -1.1205 0.7369 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2009 2.0441 3.6126 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1735 0.6348 0.1598 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0961 -0.3049 0.2403 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3012 -0.2274 -0.4934 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4566 0.3794 0.6769 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2033 1.8832 -0.6906 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6839 1.6727 -0.1820 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6459 -1.5056 0.2502 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7736 -1.6139 1.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7020 -0.0865 -1.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4614 2.5962 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5934 -0.5810 0.3838 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4014 -2.3793 0.3892 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7023 1.1023 1.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5273 0.6806 2.1886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8096 -0.3668 1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9141 2.5061 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9362 -0.8875 0.4126 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4703 -0.6038 -1.0057 C 0 0 2 0 0 0 0 0 0 0 0 0
6.1191 -2.3922 0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5468 -2.6634 -1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9643 3.6032 -1.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9433 -1.9478 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6831 1.9778 2.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8982 -2.8267 -0.8866 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1238 4.5427 -1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0843 2.3890 2.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2431 -2.1242 -1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0913 -4.1338 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0936 -0.8186 -1.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2712 -0.6269 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4143 1.5458 -1.7125 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8103 1.4019 -1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0037 -1.2772 1.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6174 -2.3068 1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5645 -1.4095 2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1445 -0.9290 -2.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1678 0.5691 -2.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2988 3.0435 0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6624 3.4543 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3126 -1.6306 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1193 -2.7845 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1306 1.9407 1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6859 0.2972 2.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4135 1.2160 2.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7031 1.3151 2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4555 -0.2385 2.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7370 -0.9048 2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0540 0.6689 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9062 2.8190 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9342 3.4315 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8555 2.0101 -0.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8935 -0.4002 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9326 0.2949 -1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1127 -4.0465 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1799 -2.9155 0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8568 -2.7307 1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6184 -2.4801 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3221 -3.6837 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4460 -3.0370 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9638 5.2054 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0486 3.9731 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2071 5.1516 -2.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0659 3.1672 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5693 2.7931 3.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6515 1.5219 1.8069 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9064 -2.7916 -1.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7389 -1.9149 -0.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5287 -3.9564 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7517 -4.8126 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1336 -4.6436 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5354 -0.0676 -1.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0813 -0.3991 -2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5806 -0.9831 -2.8456 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 21 1 0 0 0 0
2 28 1 0 0 0 0
3 15 1 0 0 0 0
3 31 1 0 0 0 0
4 17 1 0 0 0 0
4 32 1 0 0 0 0
5 22 1 0 0 0 0
5 64 1 0 0 0 0
6 23 1 0 0 0 0
6 33 1 0 0 0 0
7 28 1 0 0 0 0
7 30 1 0 0 0 0
8 31 2 0 0 0 0
9 32 2 0 0 0 0
10 33 2 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
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 21 1 0 0 0 0
14 24 1 0 0 0 0
15 20 1 0 0 0 0
15 41 1 0 0 0 0
16 20 1 0 0 0 0
16 26 1 0 0 0 0
16 42 1 0 0 0 0
17 22 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 25 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 27 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
29 30 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 35 1 0 0 0 0
32 34 1 0 0 0 0
33 36 1 0 0 0 0
34 37 1 0 0 0 0
34 38 1 0 0 0 0
34 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
37 39 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
38 78 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
39 81 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,3R,4aR,5S,6R,8S,8aR)-5-[(3aR,5S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-5-yl]-8-acetyloxy-8a-(acetyloxymethyl)-3-hydroxy-5,6-dimethylspiro[3,4,4a,6,7,8-hexahydro-2H-naphthalene-1,2'-oxirane]-2-yl] (2S)-2-methylbutanoate
4.2 InChl
InChI=1S/C29H44O10/c1-7-15(2)25(33)39-24-20(32)12-21-27(6,22-11-19-8-9-34-26(19)38-22)16(3)10-23(37-18(5)31)28(21,13-35-17(4)30)29(24)14-36-29/h15-16,19-24,26,32H,7-14H2,1-6H3/t15-,16+,19+,20+,21+,22-,23-,24-,26-,27-,28-,29+/m0/s1
4.3 InChlKey
XMVULWKEVGKECE-JORUAPMBSA-N
4.4 Canonical SMILES
CCC(C)C(=O)OC1C(CC2C(C(CC(C2(C13CO3)COC(=O)C)OC(=O)C)C)(C)C4CC5CCOC5O4)O
4.5 lsomeric SMILES
CC[C@H](C)C(=O)O[C@H]1[C@@H](C[C@@H]2[C@@]([C@@H](C[C@@H]([C@]2([C@@]13CO3)COC(=O)C)OC(=O)C)C)(C)[C@@H]4C[C@H]5CCO[C@H]5O4)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
