3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
-0.2977 -0.4682 1.7377 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8764 -2.4257 -0.5342 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0280 -0.4803 0.3480 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1804 -0.0269 -0.5034 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1967 0.4576 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4969 1.4612 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9417 1.9326 0.3379 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2755 2.3517 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4357 -0.8683 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5774 -1.8595 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3382 -0.1449 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0335 -1.5782 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1351 2.8368 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8910 -0.7275 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5496 -0.4604 -1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9047 -0.1275 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8278 1.6686 0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2895 1.8125 -0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6983 2.0975 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0217 2.3138 -1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5399 3.3930 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2115 -1.9245 -0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1511 -2.2387 -0.9759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4681 -2.5960 0.7593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3020 0.2895 -0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9938 2.5966 0.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4462 2.7397 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8803 3.8876 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5251 0.4353 2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9381 0.2851 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9170 -1.1124 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3232 -1.3695 1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0016 0.5016 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3563 -1.2022 -1.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1916 -0.4123 -2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 29 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,7R,7aS)-7a-hydroxy-4-methyl-7-propan-2-yl-4,5,6,7-tetrahydro-1H-inden-2-one
4.2 InChl
InChI=1S/C13H20O2/c1-8(2)11-5-4-9(3)12-6-10(14)7-13(11,12)15/h6,8-9,11,15H,4-5,7H2,1-3H3/t9-,11+,13-/m0/s1
4.3 InChlKey
XGWAKSLJEAVSMI-NDMJEZRESA-N
4.4 Canonical SMILES
C[C@H]1CC[C@@H]([C@@]2(C1=CC(=O)C2)O)C(C)C
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
