3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 1 0 0 0 0 0999 V2000
-4.8881 0.6554 -1.3869 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7455 -1.5982 -1.6983 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4910 0.2869 -0.5883 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9305 1.8195 -1.2973 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6891 -1.9995 -0.0294 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5159 -0.2788 0.0316 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8597 0.2742 0.6543 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1168 -0.6273 0.4345 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3307 0.6207 0.5752 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3266 -1.7459 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0728 1.7670 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8074 -2.0796 0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5345 -2.6392 0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5170 -0.2543 -1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8890 2.6252 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5837 2.0881 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0729 0.1184 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3133 -0.1398 1.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6116 -0.6110 -0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1455 0.8891 0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2351 2.8795 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5111 0.4085 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2606 -0.5332 1.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2924 0.9394 -0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5573 -0.6779 0.4659 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9275 -2.1869 -0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7003 0.2540 1.7458 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3751 0.5599 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4643 -2.2054 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1135 -1.7605 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1795 1.9303 -0.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9711 2.1612 0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6980 -2.1210 1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6444 -2.7467 0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6620 -2.7983 -0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3405 -3.6314 0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5672 -0.6276 -1.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2853 -0.8910 -1.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6607 0.7511 -1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0586 3.6609 0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8441 2.6418 1.8591 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2403 0.1971 -0.8866 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1814 -0.9412 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0481 -0.0857 2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1624 -0.8289 1.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6844 0.8457 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1253 1.9725 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9982 0.7239 2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1460 2.5369 -0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0284 3.9157 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2079 0.6876 -2.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9633 -1.1166 2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3867 -0.4301 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9845 -1.5557 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7671 -1.9745 -0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9901 -3.2323 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 51 1 0 0 0 0
2 19 2 0 0 0 0
3 24 1 0 0 0 0
3 25 1 0 0 0 0
4 24 2 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 21 2 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4aR,5S,8aR)-5-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
4.2 InChl
InChI=1S/C21H30O5/c1-13-6-9-16-20(2,10-5-11-21(16,3)19(23)24)15(13)8-7-14-12-17(25-4)26-18(14)22/h12,15-17H,1,5-11H2,2-4H3,(H,23,24)/t15-,16+,17?,20+,21-/m0/s1
4.3 InChlKey
OREKSZUASHFFQA-OBNOUSFBSA-N
4.4 Canonical SMILES
CC12CCCC(C1CCC(=C)C2CCC3=CC(OC3=O)OC)(C)C(=O)O
4.5 lsomeric SMILES
C[C@]12CCC[C@]([C@@H]1CCC(=C)[C@@H]2CCC3=CC(OC3=O)OC)(C)C(=O)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
