3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
1.5206 0.8389 1.6156 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1766 3.1192 -2.5790 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2245 -3.0571 -0.5797 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2938 1.8747 3.5561 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4061 0.4975 0.1172 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3082 -0.6720 -0.6535 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2228 -0.6684 -2.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1256 0.4793 1.6253 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0462 1.8466 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5518 0.7509 -2.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2586 1.8548 -2.0792 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9515 0.3468 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0337 -2.0043 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0474 -0.9199 2.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3101 -1.6124 -2.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1271 -1.1219 -2.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5816 1.5327 2.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0533 -2.0381 1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1257 -1.0470 3.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3852 -0.5527 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6279 2.6726 -0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0017 2.1100 -0.3735 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6198 0.9659 -2.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4069 0.8024 -3.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3215 1.7687 -2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4296 1.1588 0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3821 0.3937 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2848 -0.5919 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3702 -1.5173 -3.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3018 -1.3744 -2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1057 -2.6646 -2.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9275 -0.3977 -2.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0432 -1.2520 -3.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4641 -2.0792 -2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7709 2.4598 1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5358 1.1763 2.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1187 -3.0197 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8273 0.9055 2.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0333 3.1185 -3.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0397 -0.5825 4.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1484 -2.0949 4.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7422 -0.5889 4.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1610 2.5320 4.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 38 1 0 0 0 0
2 11 1 0 0 0 0
2 39 1 0 0 0 0
3 13 2 0 0 0 0
4 17 1 0 0 0 0
4 43 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 18 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,4aS,6S,8aS)-4,6-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one
4.2 InChl
InChI=1S/C15H24O4/c1-9-5-11(18)12-13(2,3)6-10(17)7-14(12,4)15(9,19)8-16/h5,10,12,16-17,19H,6-8H2,1-4H3/t10-,12-,14-,15+/m0/s1
4.3 InChlKey
MMMVWBXLRFTTSV-HQRZJTNHSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2C(CC(CC2(C1(CO)O)C)O)(C)C
4.5 lsomeric SMILES
CC1=CC(=O)[C@@H]2[C@@]([C@]1(CO)O)(C[C@H](CC2(C)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
