3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 69 0 1 0 0 0 0 0999 V2000
-1.6122 -3.1646 -1.1597 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9187 1.5158 0.1192 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7638 -2.3818 2.1904 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8320 0.3736 -0.5196 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0928 -3.9135 -0.2031 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4239 -0.0512 -0.1203 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3073 1.3224 -0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1115 -2.3114 -0.3466 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7035 -1.6305 -1.5710 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8979 0.6294 -0.2211 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7491 1.5387 1.2471 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2484 3.6868 1.0188 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7817 -0.8909 -0.4273 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3026 -2.3314 -0.2119 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3774 -0.9588 0.2077 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8032 -2.7103 1.1939 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5308 -1.8826 1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6012 0.2559 0.1919 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1776 0.3947 0.5445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7953 -2.5475 -0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5936 1.4867 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6254 0.4728 0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8140 0.0028 0.1986 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5421 -0.9971 -0.6998 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8310 1.0451 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0580 -0.8968 -0.5292 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5292 0.5552 -0.6115 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6925 1.4506 0.3053 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0730 1.0490 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0665 2.9216 0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9997 2.2426 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2886 3.5742 -0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2511 2.1499 -1.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6714 -0.6932 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2967 -1.4375 -0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5863 -3.7816 1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3442 -2.5401 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5867 -1.3194 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8037 0.0424 1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0726 -2.3134 -1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4108 -1.9547 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6953 -3.2976 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2289 2.4927 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7850 -0.1058 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9200 1.5100 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3870 -2.6286 3.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0455 -4.0300 -0.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9527 -0.2761 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2625 -0.8442 -1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3778 -1.3586 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4658 0.9050 -1.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8298 1.1737 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7651 1.0704 -1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6005 0.1053 -0.5552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8832 3.2667 -0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1146 3.0986 0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3118 2.2170 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3481 -2.4665 0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4248 -1.2543 -2.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9632 0.3340 0.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9201 3.6368 -1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9737 4.4136 -0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4377 3.7171 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9968 2.1845 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7888 1.2150 -1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9363 2.9776 -1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5002 4.6188 0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 42 1 0 0 0 0
2 18 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 46 1 0 0 0 0
4 18 1 0 0 0 0
4 25 1 0 0 0 0
5 20 1 0 0 0 0
5 47 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 23 1 0 0 0 0
7 28 1 0 0 0 0
8 24 1 0 0 0 0
8 58 1 0 0 0 0
9 26 1 0 0 0 0
9 59 1 0 0 0 0
10 27 1 0 0 0 0
10 60 1 0 0 0 0
11 25 2 0 0 0 0
12 30 1 0 0 0 0
12 67 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 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
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 29 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 31 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 57 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4aS,6R,7S,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
4.2 InChl
InChI=1S/C21H34O12/c1-9(2)3-14(25)33-19-15-11(4-13(24)21(15,29)8-23)10(6-30-19)7-31-20-18(28)17(27)16(26)12(5-22)32-20/h6,9,11-13,15-20,22-24,26-29H,3-5,7-8H2,1-2H3/t11-,12-,13-,15-,16-,17+,18-,19+,20-,21+/m1/s1
4.3 InChlKey
HOCKGUMMVOPFFC-HKVQUQHUSA-N
4.4 Canonical SMILES
CC(C)CC(=O)O[C@H]1[C@H]2[C@H](C[C@H]([C@]2(CO)O)O)C(=CO1)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)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
