3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-0.7067 -1.3949 -0.6564 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3924 -2.1878 2.1232 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2302 1.3138 -0.0792 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8249 -0.3685 -0.3456 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0277 -3.5664 -0.5732 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7892 3.3675 -1.4855 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2487 3.0429 0.8924 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4602 1.5555 2.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4106 -0.5268 0.3832 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4635 -2.5686 -1.8644 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5179 -1.5412 0.7552 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9526 -0.7249 -0.3997 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7572 0.7619 -0.0589 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1422 -2.9683 0.3510 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9814 -1.2757 1.0978 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0830 1.5044 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1973 0.1249 1.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9286 1.5239 -1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1766 1.2506 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8192 -2.7202 -0.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0772 -3.6674 -0.6289 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9491 2.5709 -1.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5867 2.5273 -1.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5156 1.2320 -1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4727 2.0184 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6189 1.0397 -0.2617 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3745 1.6216 0.9330 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8548 1.2420 0.8932 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0356 -0.2551 0.6418 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1963 -0.7103 -0.5542 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2687 -2.2210 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9194 -1.3306 1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5657 -0.8230 -1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2768 0.8754 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9834 -3.5832 1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6274 -1.4371 0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4594 0.3292 2.4746 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1594 0.1360 2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2318 -3.0827 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0541 -3.8556 -0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6605 -4.6343 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2082 3.2233 -2.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9313 1.9678 -2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6455 0.2478 -1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3515 -2.0819 2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4746 2.8715 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7103 2.4085 1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2865 1.3547 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9633 1.5212 -1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9181 1.2905 1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3905 1.8320 0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7550 -0.8164 1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5378 -0.2301 -1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8740 -2.7486 0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2937 -2.5527 -0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6476 3.3575 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9934 1.0587 2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6660 -0.0442 -0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5190 -3.5338 -1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 45 1 0 0 0 0
3 24 1 0 0 0 0
3 26 1 0 0 0 0
4 26 1 0 0 0 0
4 30 1 0 0 0 0
5 20 2 0 0 0 0
6 22 2 0 0 0 0
7 27 1 0 0 0 0
7 56 1 0 0 0 0
8 28 1 0 0 0 0
8 57 1 0 0 0 0
9 29 1 0 0 0 0
9 58 1 0 0 0 0
10 31 1 0 0 0 0
10 59 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 19 2 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 25 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 23 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
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
27 28 1 0 0 0 0
27 50 1 0 0 0 0
28 29 1 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 52 1 0 0 0 0
30 31 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aR,4S,9aS,9bR)-4-hydroxy-3,6-dimethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
4.2 InChl
InChI=1S/C21H28O10/c1-7-3-10(23)14-8(2)20(28)31-19(14)15-9(4-11(24)13(7)15)6-29-21-18(27)17(26)16(25)12(5-22)30-21/h4,8,10,12,14-19,21-23,25-27H,3,5-6H2,1-2H3/t8-,10+,12-,14-,15+,16-,17+,18-,19+,21-/m1/s1
4.3 InChlKey
ZEMSXERQBUSFBA-KMYOWJDCSA-N
4.4 Canonical SMILES
CC1C2C(CC(=C3C(C2OC1=O)C(=CC3=O)COC4C(C(C(C(O4)CO)O)O)O)C)O
4.5 lsomeric SMILES
C[C@@H]1[C@@H]2[C@H](CC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)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
