3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
2.8179 1.9294 0.7826 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7908 -2.3469 0.3397 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2715 -1.0311 -0.4364 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9022 -0.2725 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3107 1.1737 -0.3105 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8366 0.9578 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5116 -0.3677 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7339 -1.1564 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0187 -0.4253 0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4064 -0.7072 -1.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7833 -0.7960 0.3480 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1667 1.9141 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7930 0.1652 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4876 1.5109 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2153 -0.2369 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1011 -2.2266 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5677 2.5437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9428 -0.6282 -0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5223 1.7152 -1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4383 -1.4385 0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8409 0.2730 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6550 -0.2686 1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6089 -0.6408 -2.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 -0.0735 -2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7535 -1.7465 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0802 2.9533 -0.3732 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2847 1.7428 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7778 0.5658 1.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2944 -1.0386 1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5087 -2.8878 -0.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8914 -2.4650 1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1317 -2.5131 0.4032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0102 2.6835 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1742 3.5182 -0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3462 2.2813 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4412 -1.4615 -1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9918 0.2086 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6974 -1.2720 -1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 27 1 0 0 0 0
2 8 2 0 0 0 0
3 18 1 0 0 0 0
3 38 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
6 7 2 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 2 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 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
4. 国际命名与标识
4.1 IUPAC Name
(3R)-3-hydroxy-6-(2-hydroxyethyl)-2,2,5,7-tetramethyl-3H-inden-1-one
4.2 InChl
InChI=1S/C15H20O3/c1-8-7-11-12(9(2)10(8)5-6-16)14(18)15(3,4)13(11)17/h7,13,16-17H,5-6H2,1-4H3/t13-/m1/s1
4.3 InChlKey
FITSCHPIOGIYJY-CYBMUJFWSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2O)(C)C
4.5 lsomeric SMILES
CC1=CC2=C(C(=C1CCO)C)C(=O)C([C@@H]2O)(C)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
