3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
-1.3117 -0.7028 -1.5171 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4237 1.8573 -0.5368 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3089 -3.7209 -0.2049 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6902 2.2139 0.6392 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4555 -2.0343 -1.0690 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3078 3.8477 0.2334 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7800 -0.1462 0.7857 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4979 -1.2004 -0.1671 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7156 0.0230 0.2770 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0700 -1.3371 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5538 1.2142 0.7321 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5019 -1.3390 0.2387 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7513 -2.5484 -0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7249 -2.4467 -0.4947 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7185 0.0728 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0540 1.0552 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7334 -0.5938 2.2735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5353 1.1038 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5102 -2.1232 1.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7197 -2.0962 -1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9012 -1.1518 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9086 1.1165 0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5568 0.1127 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8333 0.6240 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0787 3.0481 -0.6639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8681 1.9035 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4895 3.2478 -2.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6776 0.3820 -0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1373 1.8885 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7159 -1.6700 1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2096 -3.2728 -0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8337 -3.0030 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7937 -2.3008 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7789 -0.0137 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7176 0.5031 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6064 1.9975 0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2101 0.7129 2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2172 -1.5460 2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2167 0.1442 2.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7138 -0.6902 2.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5955 0.8775 2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0818 2.0927 0.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0169 -3.0970 1.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3488 -1.5888 2.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5892 -2.3233 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4998 -1.6181 -2.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 -3.1338 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8119 -2.1226 -1.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6907 0.1875 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2270 -3.7055 -0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6325 0.1310 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6170 2.6820 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1899 2.4650 -2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6063 3.2409 -2.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9852 4.2174 -2.1930 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 49 1 0 0 0 0
2 11 1 0 0 0 0
2 25 1 0 0 0 0
3 14 1 0 0 0 0
3 50 1 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 21 2 0 0 0 0
6 25 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 20 1 0 0 0 0
11 16 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 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
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 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
21 23 1 0 0 0 0
22 23 2 0 0 0 0
23 24 1 0 0 0 0
24 26 2 0 0 0 0
24 51 1 0 0 0 0
25 27 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,4aR,6S,6aS,11aS,11bS)-4a,6-dihydroxy-4,4,11b-trimethyl-7-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
4.2 InChl
InChI=1S/C21H28O6/c1-11(22)27-16-5-7-19(2,3)21(25)10-14(23)17-13(20(16,21)4)9-15-12(18(17)24)6-8-26-15/h6,8,13-14,16-17,23,25H,5,7,9-10H2,1-4H3/t13-,14-,16-,17-,20-,21+/m0/s1
4.3 InChlKey
IBALQPBIWZLHPR-SJEMMDPOSA-N
4.4 Canonical SMILES
CC(=O)OC1CCC(C2(C1(C3CC4=C(C=CO4)C(=O)C3C(C2)O)C)O)(C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)C(=O)[C@@H]3[C@H](C2)O)C)O)(C)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
