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
1.8844 -2.3500 0.0935 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2931 0.0615 -1.8951 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0853 3.1620 0.2415 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2843 -1.2989 0.3393 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8871 -0.1438 0.4502 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1832 1.2434 0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7443 0.9295 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5038 -0.4288 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7636 -1.1403 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9287 -0.2346 -0.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5209 -0.4499 1.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7530 -0.9466 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3056 1.8288 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8106 -0.0428 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5890 1.3357 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1937 -0.5447 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9803 -2.4103 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7341 2.2934 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9733 -0.8638 0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5796 1.9177 -0.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2798 1.7363 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3772 -1.2317 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7330 0.4925 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2921 0.2867 2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7713 -0.4422 2.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9870 -1.4419 1.8130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1905 -1.4104 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7636 0.1802 -1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4014 -2.9805 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0075 -2.7357 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6870 -2.7248 -1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5597 2.0112 0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4602 3.3128 0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0895 2.3447 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7338 -0.6961 -2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0596 0.0040 1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4922 -1.6630 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8562 3.3244 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7198 -0.5723 -0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 10 1 0 0 0 0
2 35 1 0 0 0 0
3 13 1 0 0 0 0
3 38 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
6 21 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 22 1 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 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
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 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-hydroxy-6-(2-hydroxyethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3H-inden-1-one
4.2 InChl
InChI=1S/C15H20O4/c1-8-10(4-5-16)9(2)13(18)11-6-15(3,7-17)14(19)12(8)11/h16-18H,4-7H2,1-3H3
4.3 InChlKey
DKTHZTCRZGYKCV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=C(C2=C1C(=O)C(C2)(C)CO)O)C)CCO
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
