3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
-1.2152 1.0861 0.5673 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9531 -0.8727 0.7630 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2347 2.8074 -0.9733 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6533 -0.0513 1.1293 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0512 0.5894 -0.1787 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7861 -1.2262 -0.1974 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4645 0.2744 -0.3383 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2495 -1.5442 1.2627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2492 -1.7986 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1998 0.0707 1.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2854 -1.5058 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8604 0.2491 -1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1918 0.7142 2.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8385 -0.5763 -0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0934 -0.2859 -1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8276 -0.9374 -1.6337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5552 -3.0032 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2781 0.6094 -2.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5316 2.3344 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3134 3.0666 1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1548 1.6795 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2685 -1.7503 -1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7661 0.5571 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5871 -1.9370 2.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7556 -2.1491 0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3864 -2.8839 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7792 -1.3789 1.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6402 -0.3701 2.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4760 1.1346 1.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1183 0.6261 2.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4271 1.7816 2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6958 0.3311 3.2884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9122 -1.6617 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8659 -0.2057 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6242 -0.5071 -2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2423 -1.2692 -2.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8759 0.1561 -1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8637 -1.2617 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9322 -3.5769 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4204 -3.3910 0.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6033 -3.2183 -0.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4726 -0.0787 -3.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0265 0.5649 -3.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8888 1.6326 -2.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9062 -1.0429 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2421 2.5303 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5631 4.0666 0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7119 3.1672 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 19 1 0 0 0 0
2 11 1 0 0 0 0
2 45 1 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,4aR,8aS)-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl] acetate
4.2 InChl
InChI=1S/C17H28O3/c1-11-7-6-9-17(5)10-8-13(16(3,4)19)15(14(11)17)20-12(2)18/h7,13-15,19H,6,8-10H2,1-5H3/t13-,14+,15?,17-/m1/s1
4.3 InChlKey
PIFGCYUFYJXQPT-KJFZJZGVSA-N
4.4 Canonical SMILES
CC1=CCC[C@]2([C@@H]1C([C@@H](CC2)C(C)(C)O)OC(=O)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
