3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 62 0 1 0 0 0 0 0999 V2000
-6.1078 -0.3289 0.7170 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9369 0.4519 -0.6060 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8663 -1.8727 -0.3955 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6259 -1.9837 1.3948 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7854 0.6158 0.8444 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7102 2.8669 -0.6063 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7147 -1.8910 -0.1636 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7425 2.6040 -0.5638 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3925 2.5536 -1.7570 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2350 0.5339 1.5188 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5038 -0.3792 -0.6778 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8760 -1.5509 1.4639 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6277 0.4369 1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6457 -0.8244 0.5482 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8854 1.7108 0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7754 0.5185 -0.1613 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9145 1.7822 -0.1366 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9388 -0.7276 0.1201 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6726 1.6069 -1.0181 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9087 -0.8514 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6822 -0.7558 -0.7494 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7067 0.3261 2.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2723 0.5906 2.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4335 -0.8909 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1294 1.6029 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5829 0.2636 -0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3133 -1.9285 -1.1943 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5165 -1.8679 -0.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7266 2.8001 -0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3793 -2.1866 -0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2837 -3.2251 -1.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0090 2.5735 1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0446 1.9315 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2598 0.4441 -1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6271 2.0076 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6698 -0.7770 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9549 1.4801 -2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9683 -0.8832 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7138 0.1817 2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7301 1.2357 3.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5008 -0.5103 3.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4421 0.7364 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2865 1.4714 2.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0364 -0.2701 2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3069 -0.0949 -1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4723 0.2320 -1.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3512 -1.1098 -1.9257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5995 -2.6812 0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3593 2.9267 0.0987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2136 3.7235 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8954 -1.9139 2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6796 -2.8348 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2412 -2.0900 -1.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5831 -2.6841 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9340 2.6952 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9602 -1.8677 -1.1043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2137 -4.0966 -1.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6000 -3.2538 -2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1756 -3.3337 -2.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9888 3.3166 -1.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1313 0.1249 1.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
1 11 2 0 0 0 0
1 12 2 0 0 0 0
2 19 1 0 0 0 0
2 21 1 0 0 0 0
3 21 1 0 0 0 0
3 27 1 0 0 0 0
4 14 1 0 0 0 0
4 51 1 0 0 0 0
5 16 1 0 0 0 0
6 17 1 0 0 0 0
6 55 1 0 0 0 0
7 18 1 0 0 0 0
7 56 1 0 0 0 0
8 25 2 0 0 0 0
9 29 1 0 0 0 0
9 60 1 0 0 0 0
10 61 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
13 23 1 0 0 0 0
14 20 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
19 29 1 0 0 0 0
19 37 1 0 0 0 0
20 26 2 0 0 0 0
20 30 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 28 2 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
27 31 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(E,2R)-4-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]but-3-en-2-yl]oxyoxan-4-yl] hydrogen sulfate
4.2 InChl
InChI=1S/C19H30O11S/c1-10-7-12(21)8-18(3,4)19(10,24)6-5-11(2)28-17-15(23)16(30-31(25,26)27)14(22)13(9-20)29-17/h5-7,11,13-17,20,22-24H,8-9H2,1-4H3,(H,25,26,27)/b6-5+/t11-,13-,14-,15-,16+,17-,19-/m1/s1
4.3 InChlKey
GQOKWHBUAFGLLO-PQPFJTTGSA-N
4.4 Canonical SMILES
CC1=CC(=O)CC([C@]1(/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OS(=O)(=O)O)O)O)(C)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
