3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
1.5333 -0.8267 -1.7507 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2933 -1.2988 3.9925 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2614 2.8940 0.7037 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3238 -1.7191 -3.7722 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4061 -0.6002 -0.2473 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2942 0.5111 0.6168 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1856 0.3906 2.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1377 -0.4693 -1.7458 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0463 -1.9973 0.3341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5304 -1.0723 2.6033 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2670 -2.1196 1.8346 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9523 -0.4547 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0489 1.8882 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0633 0.9703 -2.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2520 1.3183 2.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1807 0.8027 2.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5610 -1.4553 -2.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0476 2.0307 -1.4457 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1578 1.2073 -3.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3743 0.4117 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6317 -2.7843 -0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0065 -2.2321 0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 -1.2500 2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0453 -3.1210 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3318 -2.0670 2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4248 -1.2315 -0.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3863 -0.5637 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2859 0.5094 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2519 1.1167 2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0353 2.3781 2.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3008 1.1644 3.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5539 1.7436 2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9536 0.0478 2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1066 0.9445 3.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7545 -2.4202 -2.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5121 -1.0705 -3.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1102 3.0432 -1.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8470 -0.8293 -2.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5923 -2.2003 4.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0768 0.7729 -4.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1823 2.2759 -3.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7040 0.7851 -4.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1259 -2.3338 -4.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 38 1 0 0 0 0
2 10 1 0 0 0 0
2 39 1 0 0 0 0
3 13 2 0 0 0 0
4 17 1 0 0 0 0
4 43 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 11 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
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 18 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,4aS,7S,8aS)-4,7-dihydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one
4.2 InChl
InChI=1S/C15H24O4/c1-9-7-10(17)12-13(2,3)11(18)5-6-14(12,4)15(9,19)8-16/h7,11-12,16,18-19H,5-6,8H2,1-4H3/t11-,12-,14-,15+/m0/s1
4.3 InChlKey
YMOQABSTCGJNMC-NZBPQXDJSA-N
4.4 Canonical SMILES
CC1=CC(=O)C2C(C(CCC2(C1(CO)O)C)O)(C)C
4.5 lsomeric SMILES
CC1=CC(=O)[C@@H]2[C@@]([C@]1(CO)O)(CC[C@@H](C2(C)C)O)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
