3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
0.4186 0.6074 -1.0810 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3048 0.3736 2.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4611 1.3450 0.8180 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7238 2.3652 -1.7764 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0742 0.0215 0.1925 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3936 -1.4564 0.0319 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4075 0.1624 0.9557 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0911 0.8522 0.8173 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7314 -2.3779 -0.4926 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6744 -1.5363 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4632 -0.8860 0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4193 0.7551 0.0251 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8386 1.5758 0.5334 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9184 -2.3008 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8072 -0.7069 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3567 1.5967 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3002 -3.8413 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3963 1.5419 -1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3155 1.9086 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6582 -1.8306 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2735 0.0934 2.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8447 1.9163 0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0542 -2.0308 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0306 -2.5699 -0.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4683 -1.2132 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2997 -0.8576 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8852 -0.6476 -0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2660 2.3260 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7198 -2.9724 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6194 -2.6335 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6919 -0.7648 -0.8634 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1192 -1.1649 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1423 -4.2171 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4288 -3.9671 -1.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1572 -4.4776 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0851 2.5779 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7383 1.1074 -2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4011 1.5967 -1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9397 1.3481 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4823 2.9701 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6679 1.7140 1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6128 0.7556 2.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3039 1.2290 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
2 42 1 0 0 0 0
3 12 1 0 0 0 0
3 43 1 0 0 0 0
4 16 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 21 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 23 1 0 0 0 0
10 15 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aS,6R,6aS,9R,10R,10aS)-9,10-dihydroxy-3,6,9-trimethyl-3a,4,5,6,6a,7,8,10-octahydro-3H-benzo[h][1]benzofuran-2-one
4.2 InChl
InChI=1S/C15H24O4/c1-8-4-5-11-9(2)12(16)19-15(11)10(8)6-7-14(3,18)13(15)17/h8-11,13,17-18H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15+/m1/s1
4.3 InChlKey
FONFQQKKCDVNRC-GZEPNZDPSA-N
4.4 Canonical SMILES
CC1CCC2C(C(=O)OC23C1CCC(C3O)(C)O)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@@]23[C@H]1CC[C@@]([C@H]3O)(C)O)C
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
