3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-2.7213 -1.5449 -1.1171 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1700 3.4037 1.2772 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0456 -0.7168 1.0712 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3630 0.7126 0.2653 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8963 -1.1777 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6582 -0.5221 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8476 0.3388 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9978 2.0710 -0.3759 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6311 -1.6760 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6701 0.4798 -0.5567 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6289 -0.5988 -0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3768 2.6075 0.1015 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4451 1.5724 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9116 -0.3774 -0.3044 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8437 -1.5006 1.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1624 -1.8011 -0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3134 -1.8398 -1.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0823 2.0819 -1.9108 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1997 -1.5125 1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1619 0.7819 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2163 0.5628 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4729 0.8983 0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7564 2.7896 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2385 -2.5884 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8386 -1.8788 -1.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7680 0.9239 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7859 3.2869 -0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3890 2.1116 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2070 1.1364 1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8140 0.1483 -0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6981 -1.0585 2.3976 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8749 -2.5835 2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9322 -1.1271 2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0612 -1.4031 0.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2449 -1.5936 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1625 -2.8893 -0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0213 -2.0983 -2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1464 -2.6924 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3638 1.4072 -2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0804 1.8044 -2.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8837 3.0895 -2.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0224 3.8081 1.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1025 -0.9929 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2833 -1.6895 2.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1124 -2.4818 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 42 1 0 0 0 0
3 14 1 0 0 0 0
3 19 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 20 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 11 2 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 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 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,3aS,5R,6R,6aS)-3-methoxy-6,8,8-trimethyl-3,3a,4,5,6,6a,7,9-octahydro-1H-azuleno[4,5-c]furan-5-ol
4.2 InChl
InChI=1S/C16H26O3/c1-9-11-6-16(2,3)7-12(11)13-8-19-15(18-4)10(13)5-14(9)17/h9-11,14-15,17H,5-8H2,1-4H3/t9-,10+,11+,14-,15-/m1/s1
4.3 InChlKey
PBYZDERJNBDVLA-CDYMVBJSSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H](C[C@@H]2[C@@H](OCC2=C3[C@H]1CC(C3)(C)C)OC)O
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
