3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-2.2094 -1.4149 0.3991 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7505 -0.8795 -0.1451 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0331 -0.4310 1.3864 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9389 -0.8241 0.0298 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8037 0.6399 -0.4915 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6466 0.2720 -1.1107 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0554 -1.7270 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4908 -1.2126 -0.8251 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6403 1.1513 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3817 -1.3308 -0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1006 0.4780 -0.6801 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8878 1.5240 0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4770 -0.4081 0.2899 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6729 -0.9410 1.5504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2901 1.0398 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1996 -0.4691 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5047 1.9001 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6782 2.6329 0.8406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0078 0.6287 -1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5243 0.4667 -2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0526 -2.7333 -0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3051 -1.8330 -1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0150 -1.8044 -1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9098 1.2140 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7090 2.1729 -0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5310 -1.4324 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5240 -2.3427 0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7701 0.0909 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4806 -0.4555 1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7938 -1.9780 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3599 -0.3284 2.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3364 -0.6299 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4917 1.1197 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0454 1.6721 0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5813 1.9497 -0.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0041 2.2681 0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2832 2.5809 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6842 3.0013 1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5090 3.2064 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4250 -0.2844 0.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 40 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 22 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 13 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aR,4aS,7S,8aR,9aR)-7-hydroxy-3,8a-dimethyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
4.2 InChl
InChI=1S/C15H22O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h9-13,16H,1,4-7H2,2-3H3/t9-,10-,11+,12-,13+,15+/m0/s1
4.3 InChlKey
FPEGOJNBPHXMRU-GGZSWOCBSA-N
4.4 Canonical SMILES
CC1C2CC3C(=C)CC(CC3(CC2OC1=O)C)O
4.5 lsomeric SMILES
C[C@H]1[C@H]2C[C@H]3C(=C)C[C@@H](C[C@@]3(C[C@H]2OC1=O)C)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
