3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-3.2360 -0.8911 0.2550 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8974 0.6033 0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0299 0.8338 1.5518 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3084 -1.0927 -0.4882 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2516 -2.2088 -0.3959 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8045 0.2983 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7469 0.2601 -1.1563 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0563 -1.1097 -0.5542 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1280 -0.8515 0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0184 -1.7852 0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3420 0.5008 -1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6318 0.5836 0.6664 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5883 1.2219 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8404 -3.4836 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2692 1.1511 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5611 2.7057 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2757 0.3970 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9976 2.4249 0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9604 0.4420 0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0049 -1.3720 -1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0350 -2.4747 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4438 0.3976 -1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3399 -1.8046 -1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4904 -0.9362 1.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9340 -1.5867 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5031 -2.6724 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7860 -1.1527 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3071 1.5108 -2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1983 -0.1669 -2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6715 1.0749 1.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0600 -3.3573 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7642 -3.7739 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1350 -4.3164 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2533 3.1616 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8851 3.0507 -1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5584 3.0813 -0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3004 2.9999 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4814 2.9399 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8711 -0.5004 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9851 1.2830 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9016 0.4302 0.3986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 21 1 0 0 0 0
6 11 1 0 0 0 0
6 13 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 15 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
9 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 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 13 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 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
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,5S,5aS,7R,9aR)-7-methoxy-5,8-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-2-one
4.2 InChl
InChI=1S/C16H22O3/c1-8-5-15-13(10(3)16(17)19-15)6-12-9(2)14(18-4)7-11(8)12/h8,11,13-15H,3,5-7H2,1-2,4H3/t8-,11-,13+,14+,15+/m0/s1
4.3 InChlKey
RWSYKOODSMNYAB-BQBOBZPWSA-N
4.4 Canonical SMILES
C[C@H]1C[C@@H]2[C@H](CC3=C([C@@H](C[C@@H]13)OC)C)C(=C)C(=O)O2
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
