3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
5.0357 0.9647 0.3928 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0970 1.3891 -0.2984 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9836 0.1686 -0.3883 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8700 -0.7513 -0.2511 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6073 0.5162 0.2331 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4238 -0.8385 0.2556 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3597 0.4178 -0.2392 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8646 0.3770 0.2045 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0371 0.2508 -0.3324 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8543 1.7381 -0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3741 1.7400 0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8331 -1.8803 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4875 -0.9436 -0.3089 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2581 -2.1303 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2335 -1.2719 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7307 -2.1852 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6796 0.6350 1.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6675 1.4948 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0101 0.5375 1.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9692 -1.0347 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2402 0.5947 -1.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7605 0.2114 -0.2695 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8088 -0.7286 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4299 -0.8607 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3597 0.3656 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8816 1.7451 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3343 2.6672 0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3094 1.9529 1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1169 2.5781 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6873 -2.7559 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7049 -2.2076 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4172 -0.9389 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2532 -3.0040 0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1780 -2.2131 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8591 -1.4858 0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7287 -1.7463 -0.9544 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1809 -3.0868 -0.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8155 -2.2897 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1760 1.5676 2.0769 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6946 0.6461 2.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2338 -0.1895 2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3833 2.4768 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4845 1.5177 -1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6225 1.5037 2.0759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0552 0.5049 2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4792 -0.2412 2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1158 -1.2690 1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4128 -1.8537 -0.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1540 1.6744 -1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2549 0.3260 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5349 0.0809 -2.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1382 0.5708 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 52 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 23 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 15 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
13 32 1 0 0 0 0
14 16 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
15 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
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3aS,3bR,5aS,9aS,9bS,11aS)-1-hydroxy-1,9a,11a-trimethyl-2,3,3a,3b,4,5,5a,6,9,9b,10,11-dodecahydroindeno[4,5-h]isochromen-7-one
4.2 InChl
InChI=1S/C19H30O3/c1-17-11-22-16(20)10-12(17)4-5-13-14(17)6-8-18(2)15(13)7-9-19(18,3)21/h12-15,21H,4-11H2,1-3H3/t12-,13+,14-,15-,17-,18-,19-/m0/s1
4.3 InChlKey
QSLJIVKCVHQPLV-PEMPUTJUSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2(C)O)CCC4C3(COC(=O)C4)C
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CC[C@@H]4[C@@]3(COC(=O)C4)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
