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
-3.6248 1.7238 0.4843 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9267 0.0958 0.3251 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1382 -2.5416 -0.5798 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5891 1.4893 -0.6807 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3101 0.6609 0.3421 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1955 -0.5233 -0.1984 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7041 -0.2076 -0.4962 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5163 1.8710 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1722 0.2054 0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9561 -1.7815 0.6486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7987 1.0831 -1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9836 2.2479 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5242 -1.1036 0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4948 -2.2204 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6307 1.0895 1.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2350 1.2952 0.3433 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5947 -0.0875 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3141 -1.3500 -1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9755 -1.5824 0.4605 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5832 0.8366 0.8883 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9588 -0.4652 0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1242 -0.3785 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5605 1.0235 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9394 -1.3804 -1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7771 -0.7578 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9902 2.7566 -0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0788 1.6477 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2249 -1.6121 1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5797 -2.6164 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4304 0.8687 -2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8393 1.4037 -1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0428 3.0844 -1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4195 2.6119 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2610 -2.8591 1.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4008 -2.8483 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5570 0.2599 2.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6153 1.5382 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9297 1.8563 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9258 2.1628 0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3443 1.6621 -0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5522 -0.9929 1.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3444 0.7660 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4640 -2.2648 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6639 -1.5986 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2863 -1.0710 -1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1771 -2.0742 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5702 0.7849 1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4815 0.1568 1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8797 -3.4093 -0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6210 -2.4047 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8765 -1.2134 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9907 -1.3068 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 23 1 0 0 0 0
2 17 1 0 0 0 0
2 48 1 0 0 0 0
3 19 1 0 0 0 0
3 49 1 0 0 0 0
4 23 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 13 2 0 0 0 0
9 16 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 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 14 1 0 0 0 0
13 19 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 20 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,4aS,7S,10aR,11bR)-7-hydroxy-4-(hydroxymethyl)-4,8,11b-trimethyl-2,3,4a,5,6,7,10a,11-octahydro-1H-naphtho[2,1-f][1]benzofuran-9-one
4.2 InChl
InChI=1S/C20H28O4/c1-11-16-14(24-18(11)23)9-13-12(17(16)22)5-6-15-19(2,10-21)7-4-8-20(13,15)3/h14-15,17,21-22H,4-10H2,1-3H3/t14-,15-,17+,19+,20+/m1/s1
4.3 InChlKey
YTFCPUQQLYHDRF-VCNAKFCDSA-N
4.4 Canonical SMILES
CC1=C2C(CC3=C(C2O)CCC4C3(CCCC4(C)CO)C)OC1=O
4.5 lsomeric SMILES
CC1=C2[C@@H](CC3=C([C@@H]2O)CC[C@H]4[C@]3(CCC[C@@]4(C)CO)C)OC1=O
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
