3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
3.4039 0.6876 0.2433 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7735 -1.5812 0.3957 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2121 -0.4011 -0.2454 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3592 0.5462 0.2839 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8331 0.0146 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1142 0.1730 0.3603 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4342 -1.8379 0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8946 -1.4526 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1548 2.0048 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8447 -2.3616 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2818 1.6439 0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1224 -0.4456 -1.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4582 -0.3195 -0.1707 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2725 2.4773 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7526 0.8475 1.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4519 0.1144 -1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7336 1.9616 0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0218 -2.0715 -0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1878 0.5943 1.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0987 0.0046 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2476 -1.8678 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2873 -2.5285 -0.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7549 -1.4760 1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8906 -1.8743 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7685 2.6863 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4752 2.1121 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0291 -2.4789 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9344 -3.3636 0.4671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1123 0.5292 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0391 -0.7973 -2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6544 -1.1447 -2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4916 -0.3744 -1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4717 3.5265 -0.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3674 0.8712 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7623 0.4218 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8516 1.8814 0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9907 -0.5568 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4047 1.1321 -1.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5137 -0.1616 -1.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0599 2.4826 -0.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0152 2.5351 1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1831 -3.0636 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8428 -1.4220 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0119 -2.1652 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 14 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 2 0 0 0 0
11 17 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
15 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
16 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
18 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,5aS,9aS,9bR)-1-methoxy-6,6,9a-trimethyl-1,3,5,5a,7,8,9,9b-octahydrobenzo[e][2]benzofuran
4.2 InChl
InChI=1S/C16H26O2/c1-15(2)8-5-9-16(3)12(15)7-6-11-10-18-14(17-4)13(11)16/h6,12-14H,5,7-10H2,1-4H3/t12-,13+,14+,16-/m0/s1
4.3 InChlKey
ZRMYQEWJUHSZKS-NHIYQJMISA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CC=C3C2C(OC3)OC)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1CC=C3[C@@H]2[C@@H](OC3)OC)(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
