3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
-4.4055 1.1857 -1.2414 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2230 3.4244 0.1916 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8970 -0.1262 1.5553 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8845 -1.2050 -0.4321 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6204 0.0089 -0.6800 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8277 -0.4309 -0.5786 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1138 -0.2321 0.3057 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0983 -1.4594 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1592 -1.7682 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2862 -2.7363 0.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7900 1.1185 0.0282 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8792 0.7744 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1079 -2.9617 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0638 -0.4588 -2.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0003 -1.7274 -0.7834 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0603 -1.2268 1.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3325 2.0005 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5988 0.5207 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8071 2.2667 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2830 0.1245 0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7594 -0.1470 0.5178 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4680 3.1925 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5318 1.0562 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5279 -0.5083 1.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9640 0.6948 0.3806 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9561 -0.3276 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5998 -1.0521 -1.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7109 -0.1256 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8171 -1.6903 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2944 -2.0167 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9363 -3.6204 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9021 -2.6717 1.7920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5515 1.3085 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4534 -3.1676 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5628 -3.8559 0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7507 -1.2413 -2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1269 -0.6522 -2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4402 0.4937 -2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6575 -0.8816 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6595 -2.5836 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4453 -1.9736 -1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7695 -0.4167 1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5093 -0.9773 2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6518 -2.1261 1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7454 -0.2302 -1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0615 1.4197 -0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1676 0.9184 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8506 -0.7702 1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9222 2.0087 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7859 3.6512 1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5577 3.9413 -0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5915 2.9576 0.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2315 1.9579 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4258 1.2263 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1782 0.0548 2.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5020 -1.5773 2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5292 1.6047 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4432 -1.9901 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5226 0.5830 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9716 -0.9824 0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0406 -1.9612 -1.7411 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5939 -0.4237 -2.3928 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6330 -1.3252 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 49 1 0 0 0 0
2 19 2 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 21 1 0 0 0 0
4 58 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 19 1 0 0 0 0
11 33 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 25 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
26 27 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aS,8aS)-4-[2-(5-ethoxy-3-hydroxyoxolan-3-yl)ethyl]-1-hydroxy-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
4.2 InChl
InChI=1S/C22H36O5/c1-6-26-16-12-22(25,13-27-16)11-8-15-14(2)17(23)18(24)19-20(3,4)9-7-10-21(15,19)5/h16,18-19,24-25H,6-13H2,1-5H3/t16?,18-,19+,21-,22?/m1/s1
4.3 InChlKey
UYEGQRIXYLIQFR-GHEHZWTJSA-N
4.4 Canonical SMILES
CCOC1CC(CO1)(CCC2=C(C(=O)C(C3C2(CCCC3(C)C)C)O)C)O
4.5 lsomeric SMILES
CCOC1CC(CO1)(CCC2=C(C(=O)[C@H]([C@@H]3[C@@]2(CCCC3(C)C)C)O)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
