3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
2.2984 1.7658 1.6205 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5989 -2.3668 0.2611 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6471 -0.0403 -2.1621 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3807 -1.0406 0.4929 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7928 -0.2247 0.2153 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1704 1.2049 0.3223 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7095 0.9845 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3660 -0.3608 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5768 -1.1504 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5342 -0.3875 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7078 -0.6033 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9308 -0.8024 -0.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2757 1.9484 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9218 0.1665 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5969 1.5327 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3442 -0.2496 -0.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2669 -2.2537 -0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6569 2.5737 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0277 -0.6965 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6086 1.9001 -0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8831 -1.4138 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4005 0.2804 -1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5441 0.0984 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1253 -1.6078 1.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1635 -0.6114 2.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0165 3.0021 -0.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9758 2.6825 1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4189 -1.0282 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9494 0.5464 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6294 -2.7585 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2868 -2.5059 -0.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0947 -2.7048 0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0616 2.5555 -1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4633 2.4356 0.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2578 3.5808 -0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0457 -0.7898 -2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5383 -1.5645 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0231 0.1146 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7817 -1.3055 1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 27 1 0 0 0 0
2 9 2 0 0 0 0
3 10 1 0 0 0 0
3 36 1 0 0 0 0
4 19 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
13 26 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R)-3-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3H-inden-1-one
4.2 InChl
InChI=1S/C15H20O4/c1-8-6-11-12(9(2)10(8)4-5-16)14(19)15(3,7-17)13(11)18/h6,13,16-18H,4-5,7H2,1-3H3/t13-,15+/m1/s1
4.3 InChlKey
OOAFRMHKOSBPID-HIFRSBDPSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2O)(C)CO
4.5 lsomeric SMILES
CC1=CC2=C(C(=C1CCO)C)C(=O)[C@@]([C@@H]2O)(C)CO
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
