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
-3.1283 -1.4476 0.7426 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3751 0.8048 -0.5941 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3138 -0.3531 -1.1065 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1946 0.5284 0.5368 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8633 -0.6705 -0.2365 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4381 -0.7025 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3379 0.4933 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1999 0.6418 -0.4114 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9857 -0.6519 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8223 1.8408 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2026 -1.9922 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4715 -0.7069 -0.3071 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9579 0.6989 -0.7244 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2863 -1.9854 -0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0973 1.7974 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6091 1.6295 0.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3453 1.8520 0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3658 0.4702 2.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6216 0.2393 -0.0097 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1044 -1.1593 1.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8881 -1.7279 -1.3655 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3903 -0.8298 1.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1159 1.2306 -1.8285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5730 -0.5251 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5137 1.9999 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4570 2.7071 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6565 -2.8519 -0.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3303 -2.1704 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6296 -1.2783 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7242 0.8455 -1.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3961 -2.3136 -1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7884 -2.7376 0.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8880 2.4423 -0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7411 2.3339 1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0962 2.6087 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8069 1.2909 1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6986 1.8424 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7107 2.8026 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8720 1.3199 2.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4048 0.5176 2.3931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9262 -0.4330 2.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2278 1.0726 0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0890 -0.3924 1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6374 -2.0632 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1630 -1.3991 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6708 -2.7590 -1.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3932 -1.5385 -2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9689 -1.6698 -1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3115 -0.3994 2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1626 -1.6045 1.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6951 2.1579 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0850 1.4551 -2.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5076 0.5383 -2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6413 1.6706 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1923 -0.6208 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 22 1 0 0 0 0
2 13 1 0 0 0 0
2 54 1 0 0 0 0
3 19 1 0 0 0 0
3 55 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 24 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 2 0 0 0 0
7 15 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 19 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 17 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 22 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aR,5aS,7R,9aR,11aR)-6,6,9a,11a-tetramethyl-2,3a,4,5,5a,7,8,9,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-1,7-diol
4.2 InChl
InChI=1S/C20H32O3/c1-18(2)14-6-5-12-13(19(14,3)10-8-15(18)21)7-9-20(4)16(22)11-23-17(12)20/h14-17,21-22H,5-11H2,1-4H3/t14-,15-,16+,17-,19+,20-/m1/s1
4.3 InChlKey
OJVSSCWLDLYDFI-WRPXMVFYSA-N
4.4 Canonical SMILES
CC1(C2CCC3=C(C2(CCC1O)C)CCC4(C3OCC4O)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@H](C([C@H]1CCC3=C2CC[C@]4([C@@H]3OC[C@@H]4O)C)(C)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
