3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 1 0 0 0 0 0999 V2000
-0.5031 -0.8371 0.0120 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1026 0.8270 0.3669 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5098 -0.1420 2.3703 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6161 -2.7368 -0.2943 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0530 -1.9527 1.0818 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7786 0.7676 0.4480 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5312 3.5122 0.0287 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3894 -0.2807 -0.1823 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6598 -1.3701 -0.9823 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4041 1.0321 -0.9791 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1890 -1.0042 -1.2266 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7441 -0.9305 0.1318 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9766 -2.6117 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4702 -2.4472 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9506 1.4516 -1.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1401 0.3444 -1.9757 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1320 2.1536 -0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5382 -2.0825 -2.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2651 -0.5021 1.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2211 2.7817 0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6265 3.2115 -1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8633 -0.4592 -0.2017 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7580 -0.5333 1.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7995 -1.5053 0.4025 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2588 -1.0712 0.2858 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4296 1.3006 0.1219 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4519 0.3644 0.7762 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5103 2.7199 0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8287 -0.1126 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1509 -1.4851 -1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9164 0.8391 -1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4808 -0.6806 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7734 -3.5407 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4033 -2.6263 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7381 -2.9412 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0569 -2.9223 -0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9374 2.3407 -1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3970 1.7017 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8608 0.7366 -2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5792 0.1962 -2.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0250 1.7669 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6150 -3.0165 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0508 -2.3211 -2.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5225 -1.8101 -2.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4458 3.4235 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7567 2.0395 1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8194 3.4344 1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8033 3.6942 -1.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3027 2.7717 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1811 3.9953 -0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1402 -0.3802 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2289 0.1683 0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0068 -0.2396 2.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1308 -1.5454 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5319 -1.6914 1.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6226 -1.1806 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5866 1.3550 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3590 0.3971 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0850 -2.6813 -1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4955 3.1621 0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2941 2.7323 1.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7645 -1.8670 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8572 0.7828 -0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5965 4.4087 0.3995 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 22 1 0 0 0 0
2 26 1 0 0 0 0
3 19 2 0 0 0 0
4 24 1 0 0 0 0
4 59 1 0 0 0 0
5 25 1 0 0 0 0
5 62 1 0 0 0 0
6 27 1 0 0 0 0
6 63 1 0 0 0 0
7 28 1 0 0 0 0
7 64 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 23 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
25 27 1 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(1S,3aR,4S,7S,7aS)-4-methyl-7-propan-2-yl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone
4.2 InChl
InChI=1S/C21H36O7/c1-10(2)12-7-8-21(4,14-6-5-13(11(3)23)16(12)14)28-20-19(26)18(25)17(24)15(9-22)27-20/h10,12-20,22,24-26H,5-9H2,1-4H3/t12-,13+,14+,15+,16+,17+,18-,19+,20-,21-/m0/s1
4.3 InChlKey
MMUCMYZIERHHHU-ZMXFBQRYSA-N
4.4 Canonical SMILES
CC(C)[C@@H]1CC[C@]([C@H]2[C@H]1[C@H](CC2)C(=O)C)(C)O[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
