3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-2.7062 1.3011 -0.0347 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5007 1.5027 1.4997 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4773 1.0826 -2.0027 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6182 1.0816 0.7261 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5649 0.2707 0.8389 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0976 0.7651 -0.2278 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9537 -0.7615 0.1228 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2537 1.5039 0.0878 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4705 0.8494 -0.5991 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2449 -1.4061 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2351 1.3431 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4860 -0.6144 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4806 0.9939 -1.7163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2779 -1.5034 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6374 -1.0001 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5248 0.5597 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4563 -0.8830 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4381 0.2231 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2504 -2.9826 -0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1151 -2.3257 0.6575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7155 -0.8431 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1777 2.5567 -0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3797 -2.4391 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0630 -1.4539 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9717 1.3300 1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4328 2.3836 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8179 0.4751 -2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4923 0.6484 -1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4481 2.0620 -1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4004 -1.4125 0.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6835 0.5960 1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6579 -3.4976 0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2529 -3.4243 -0.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8192 -3.1880 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1773 1.9942 -2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3848 -3.1173 0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0383 -2.5965 0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3209 -2.3085 1.7325 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 8 1 0 0 0 0
2 31 1 0 0 0 0
3 9 1 0 0 0 0
3 35 1 0 0 0 0
4 16 2 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
9 12 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 16 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 15 2 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
17 30 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,8aS,9S,9aR)-9,9a-dihydroxy-3,5,8a-trimethyl-4,4a,8,9-tetrahydrobenzo[f][1]benzofuran-2,7-dione
4.2 InChl
InChI=1S/C15H18O5/c1-7-4-9(16)6-14(3)10(7)5-11-8(2)12(17)20-15(11,19)13(14)18/h4,10,13,18-19H,5-6H2,1-3H3/t10-,13-,14-,15+/m0/s1
4.3 InChlKey
MNNCBMRTYDNEHU-FBUXBERBSA-N
4.4 Canonical SMILES
CC1=CC(=O)CC2(C1CC3=C(C(=O)OC3(C2O)O)C)C
4.5 lsomeric SMILES
CC1=CC(=O)C[C@]2([C@H]1CC3=C(C(=O)O[C@]3([C@H]2O)O)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
