3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
2.4034 2.0558 1.0797 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0069 -2.2605 0.3248 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9728 -0.5366 -0.9008 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8677 -0.0194 -0.1101 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0963 1.3240 -0.0991 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6551 0.9185 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4890 -0.4498 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8041 -1.0717 0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7510 -1.0515 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4593 1.7400 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8723 -0.2254 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5271 -0.2906 -1.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7280 1.1605 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8955 -2.5234 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2422 -0.8180 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9286 2.0482 -0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6101 -0.0561 0.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3059 1.9455 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3385 2.8107 -0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7923 -0.3099 -2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0341 -1.2615 -1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2710 0.4793 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3967 -2.7352 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4834 -2.9485 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0267 -3.0973 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3522 2.2670 1.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2633 -1.8999 0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7682 -0.3862 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4223 1.9480 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6412 1.8417 0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6469 3.1020 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8701 -0.8894 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 26 1 0 0 0 0
2 8 2 0 0 0 0
3 15 1 0 0 0 0
3 32 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 13 2 0 0 0 0
10 19 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 16 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S)-3-hydroxy-6-(hydroxymethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one
4.2 InChl
InChI=1S/C13H16O3/c1-6-4-9-11(7(2)10(6)5-14)13(16)8(3)12(9)15/h4,8,12,14-15H,5H2,1-3H3/t8-,12-/m0/s1
4.3 InChlKey
XGHDADRUKBUYPP-UFBFGSQYSA-N
4.4 Canonical SMILES
CC1C(C2=C(C1=O)C(=C(C(=C2)C)CO)C)O
4.5 lsomeric SMILES
C[C@H]1[C@@H](C2=C(C1=O)C(=C(C(=C2)C)CO)C)O
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
