3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-1.0880 1.7634 -1.6809 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9834 1.1557 -1.0044 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2090 0.1003 -2.8840 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8584 2.6443 1.4887 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6162 0.0444 -0.3086 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9183 2.3099 -0.5775 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9623 -0.0860 -0.4294 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8472 -0.2822 0.6724 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0510 -1.5958 0.4643 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8217 1.1815 -0.1573 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8443 -1.3558 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5972 -2.5787 -0.5742 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4784 -0.1836 2.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3363 0.3511 -1.7856 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3186 1.3388 1.2823 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1069 -2.6846 -0.3603 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2183 1.1272 2.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9248 2.3147 -0.6529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4453 -1.1563 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3464 -2.3297 1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 -3.9908 -0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1303 -0.2681 0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4603 0.1799 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5355 -0.7828 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8523 1.4304 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2311 1.3530 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2150 0.6022 0.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4059 -1.3818 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6155 -1.3299 0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4350 -2.1862 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7038 -0.2195 2.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1592 -1.0235 2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3897 -0.1328 -2.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1356 0.6357 1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3114 -3.0921 0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5396 -3.4060 -1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6526 1.1411 3.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5066 1.9623 2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4915 3.1458 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2580 2.7096 0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3597 -0.6290 -1.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0634 -2.0395 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6825 -1.6839 2.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5497 -2.8428 2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1207 -3.0966 1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4195 -4.5684 -1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0905 -3.9663 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2015 -4.5451 0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6176 0.5127 -0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3484 -0.8052 1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5630 0.6184 1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6581 0.0525 -3.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1363 3.2917 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8579 -1.3478 1.0150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2731 -1.4695 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2930 2.3403 0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 10 1 0 0 0 0
2 49 1 0 0 0 0
3 14 1 0 0 0 0
3 52 1 0 0 0 0
4 15 1 0 0 0 0
4 53 1 0 0 0 0
5 24 1 0 0 0 0
5 26 1 0 0 0 0
6 26 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 21 1 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 35 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
18 40 1 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
25 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-[(1S,3aS,4R,6aS,7R,8S,10aS)-1,3a,4-trihydroxy-7,8-dimethyl-3,4,5,6,6a,8,9,10-octahydro-1H-benzo[d][2]benzofuran-7-yl]ethyl]-2H-furan-5-one
4.2 InChl
InChI=1S/C20H30O6/c1-12-5-8-19-14(3-4-15(21)20(19,24)11-26-17(19)23)18(12,2)7-6-13-9-16(22)25-10-13/h9,12,14-15,17,21,23-24H,3-8,10-11H2,1-2H3/t12-,14-,15+,17-,18+,19+,20-/m0/s1
4.3 InChlKey
IXIMUJVTRALEPX-OSTGRKGPSA-N
4.4 Canonical SMILES
C[C@H]1CC[C@]23[C@H]([C@]1(C)CCC4=CC(=O)OC4)CC[C@H]([C@]2(CO[C@@H]3O)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
