3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-1.8853 -0.9337 0.2638 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7360 0.7282 -0.2973 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0611 0.8511 -0.4763 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9971 -1.9611 0.6339 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3562 -2.8730 -0.8774 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4424 -3.2424 -0.2749 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7413 -1.5691 0.2186 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1438 2.6258 -0.3289 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0225 1.3772 1.1256 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9904 2.1376 -0.2386 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6059 -0.0510 1.1479 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5737 2.7546 -0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0844 -0.1904 0.7847 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3338 1.8397 0.4876 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5764 1.3935 1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4997 1.3520 -1.4346 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6796 0.8908 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9945 1.1109 -1.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0795 -1.5487 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9735 0.1793 0.1567 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7050 -1.9084 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1728 1.1694 2.8446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0183 -1.3212 -0.1299 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7380 0.8912 -2.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3752 -1.9131 0.2447 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5217 -1.0849 -0.3370 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3354 0.4007 -0.0086 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1093 -2.3804 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3937 1.2754 -0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6016 1.9902 1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6703 3.0001 -0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4618 -0.4652 2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2225 2.9042 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6000 3.7446 0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6711 -0.1931 1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2000 2.4129 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7039 1.8407 0.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7336 0.6498 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4616 1.9856 -1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2227 0.2567 -2.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0599 0.3219 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8709 1.2542 3.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8821 0.9028 3.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7899 -1.5129 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6657 1.0327 -2.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1776 0.3461 -3.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4737 -2.0070 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5723 -1.2351 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3880 0.5719 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1087 -2.0944 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9857 -3.3592 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3383 1.1933 -1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4008 1.0065 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1694 -1.7866 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3705 -3.1921 -1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7225 -1.4019 1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8261 3.1643 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 20 1 0 0 0 0
3 27 1 0 0 0 0
4 23 1 0 0 0 0
4 54 1 0 0 0 0
5 21 2 0 0 0 0
6 25 1 0 0 0 0
6 55 1 0 0 0 0
7 26 1 0 0 0 0
7 56 1 0 0 0 0
8 29 1 0 0 0 0
8 57 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
15 22 2 0 0 0 0
16 18 1 0 0 0 0
16 24 2 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 28 2 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
27 29 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
4.2 InChl
InChI=1S/C21H28O8/c1-8-4-5-11-9(2)20(26)29-19(11)15-10(3)13(6-12(8)15)27-21-18(25)17(24)16(23)14(7-22)28-21/h11-19,21-25H,1-7H2/t11-,12-,13-,14+,15-,16+,17-,18+,19+,21+/m0/s1
4.3 InChlKey
OIOLZODVFMMERF-XBEZACPFSA-N
4.4 Canonical SMILES
C=C1CC[C@@H]2[C@H]([C@@H]3[C@H]1C[C@@H](C3=C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC(=O)C2=C
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
