3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 1 0 0 0 0 0999 V2000
-0.0924 1.9671 0.5854 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0372 -0.0372 -1.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0322 1.8299 0.4325 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4656 -2.2357 -0.4949 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2459 3.9306 -0.6218 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4687 -1.3690 0.0678 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8475 -0.0716 -0.4229 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0455 -1.0938 0.4633 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1968 0.0050 -0.1278 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1680 0.2957 0.3810 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0086 1.2186 -0.6312 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4395 0.9299 -1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7450 -0.0893 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8775 -2.3755 0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1568 -2.1220 1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9718 -0.8990 0.8964 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1755 -2.0796 1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3709 -1.3213 0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5865 -2.2836 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1855 -0.6328 -1.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6082 -1.7236 1.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2431 1.0170 -0.4318 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4250 1.1838 0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1075 -0.1446 -1.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8954 -1.1829 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2083 3.3176 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2849 3.9663 1.7854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0218 -0.6130 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1187 0.4985 0.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8899 0.8963 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4896 1.8278 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4226 0.5036 -2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9783 1.8805 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1112 -2.8735 -0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3154 -3.1064 1.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6014 -1.9623 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1169 -3.2055 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6381 -0.5650 1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9148 -1.8642 2.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7929 -2.9854 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4153 -2.1810 -0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4160 -1.1181 0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4373 -1.7516 -2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5714 -2.7514 -1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8766 -3.1144 -1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7612 0.0864 -2.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3028 -0.8380 -2.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7662 -1.5565 -1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1194 -2.5576 2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6213 -0.8929 2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8339 1.6523 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5085 1.1626 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2607 1.2755 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0436 2.0944 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6409 -0.9919 -2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1912 -0.2475 -2.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8082 0.7677 -2.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4753 2.4917 -0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1642 3.6011 2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6267 3.7552 2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3762 5.0493 1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 26 1 0 0 0 0
2 22 1 0 0 0 0
2 25 1 0 0 0 0
3 22 1 0 0 0 0
3 58 1 0 0 0 0
4 25 2 0 0 0 0
5 26 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 20 1 0 0 0 0
8 14 1 0 0 0 0
8 28 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 18 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 21 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 25 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
18 21 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 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 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
24 57 1 0 0 0 0
26 27 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,3aR,3bR,4R,5aS,9aS,9bR,11aR)-3-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate
4.2 InChl
InChI=1S/C22H34O5/c1-12(23)26-16-11-15-20(2,3)9-6-10-21(15,4)14-8-7-13-17(22(14,16)5)19(25)27-18(13)24/h13-17,19,25H,6-11H2,1-5H3/t13-,14-,15+,16-,17+,19+,21-,22+/m1/s1
4.3 InChlKey
LECDDGVBLOGBTB-RPXMUJGOSA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1C[C@@H]2[C@](CCCC2(C)C)([C@@H]3[C@@]1([C@H]4[C@@H](CC3)C(=O)O[C@@H]4O)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
