3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-0.7490 -1.3396 -0.6018 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0593 1.3455 -0.2071 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1232 0.4741 2.4968 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6746 -0.3290 -0.3820 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0365 -3.4973 -0.4087 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0334 3.1159 0.7812 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2171 1.6797 2.1413 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2374 -0.4382 0.4594 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3767 -2.5613 -1.8243 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9455 0.7918 -0.2620 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0473 -0.7253 -0.4758 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6608 -1.4514 0.7158 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3005 1.4894 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1733 -1.3039 0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0675 1.5110 -1.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6581 0.0940 1.2298 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4596 1.2123 0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1434 2.5914 -1.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1224 -2.8192 0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7326 2.4890 -1.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3834 1.2267 -1.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8215 -2.6525 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4551 1.0790 -0.3403 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7102 2.0330 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1691 1.6972 0.8616 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6530 1.3296 0.8766 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8531 -0.1719 0.6690 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0543 -0.6642 -0.5402 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6327 -4.0272 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1447 -2.1787 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5334 1.0095 0.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5918 -0.9349 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1920 -1.1078 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6517 -1.5983 -0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5320 -2.0063 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7390 -0.0134 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8224 2.4437 -2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3112 3.5761 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3011 3.1549 -2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8150 1.9488 -2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5351 0.2327 -1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8239 1.5399 -1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5014 1.4037 -0.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5698 2.8773 -0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0631 2.4427 0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6868 1.3859 1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2069 1.9051 0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5493 -0.7126 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4203 -0.2045 -1.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3186 -0.2409 3.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5924 -4.1429 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1071 -4.9351 0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1776 -2.5062 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7276 -2.6874 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4550 3.4131 -0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7332 1.1965 2.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5136 0.0262 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4429 -3.5283 -1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 22 1 0 0 0 0
2 21 1 0 0 0 0
2 23 1 0 0 0 0
3 16 1 0 0 0 0
3 50 1 0 0 0 0
4 23 1 0 0 0 0
4 28 1 0 0 0 0
5 22 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 27 1 0 0 0 0
8 57 1 0 0 0 0
9 30 1 0 0 0 0
9 58 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 33 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
17 24 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
19 29 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
23 25 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
27 28 1 0 0 0 0
27 48 1 0 0 0 0
28 30 1 0 0 0 0
28 49 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS,5R,9aR,9bS)-5-hydroxy-6-methyl-3-methylidene-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3a,4,5,7,9a,9b-hexahydroazuleno[4,5-b]furan-2-one
4.2 InChl
InChI=1S/C21H28O9/c1-8-11-4-3-10(7-28-21-18(26)17(25)16(24)14(6-22)29-21)15(11)19-12(5-13(8)23)9(2)20(27)30-19/h3,12-19,21-26H,2,4-7H2,1H3/t12-,13+,14+,15-,16+,17-,18+,19-,21+/m0/s1
4.3 InChlKey
LXJZWQSTZYKXGA-UXBPWJOGSA-N
4.4 Canonical SMILES
CC1=C2CC=C([C@@H]2[C@@H]3[C@@H](C[C@H]1O)C(=C)C(=O)O3)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
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
