3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-4.0948 1.3664 -1.1982 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9561 -1.5053 -2.4766 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0943 -0.9892 0.2579 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1314 -2.2863 0.3902 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4277 0.1424 -1.2374 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0903 -0.1809 0.6002 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3013 1.1462 0.9381 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6251 -0.0356 0.2332 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5533 2.1847 -0.2089 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7379 1.0431 -0.8857 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0401 2.3572 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8881 -1.3249 1.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2219 0.8241 0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1402 -1.4241 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6429 1.7246 2.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5255 0.3379 1.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3504 -2.6619 1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0560 3.5745 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5473 -2.5698 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6762 0.3377 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3580 -1.5098 -1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1300 0.0036 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6952 -0.9944 0.5621 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0799 0.5364 -1.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3386 -0.0967 -0.7450 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6712 -0.5489 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1514 1.8228 -1.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2876 0.6488 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1520 3.0478 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5639 2.8542 0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1595 -1.4486 1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4263 -1.1217 2.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4501 0.1016 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7969 1.7186 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0907 2.4801 2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6331 0.9544 3.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6124 2.2214 2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5883 0.2967 1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4002 -0.3427 2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3548 1.3518 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5320 -3.1000 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5571 -3.3574 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1388 3.5248 0.1747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1204 4.2243 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3865 4.0678 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9420 -3.5206 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5591 1.0869 -1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1771 -0.5742 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0876 -0.7212 -0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8903 -2.4521 -0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0870 1.9768 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7612 -1.5809 -3.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5760 -0.6840 1.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9791 1.2869 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2337 -2.7592 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 51 1 0 0 0 0
2 21 1 0 0 0 0
2 52 1 0 0 0 0
3 23 1 0 0 0 0
3 25 1 0 0 0 0
4 23 1 0 0 0 0
4 55 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 17 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 20 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 19 2 0 0 0 0
14 21 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 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 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 1 0 0 0 0
22 24 2 0 0 0 0
23 53 1 0 0 0 0
24 25 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-[(1S,2R,4S,4aR,8aR)-4-hydroxy-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
4.2 InChl
InChI=1S/C20H30O5/c1-12-9-16(22)20(3)14(11-21)5-4-6-15(20)19(12,2)8-7-13-10-17(23)25-18(13)24/h5,10,12,15-16,18,21-22,24H,4,6-9,11H2,1-3H3/t12-,15-,16+,18?,19+,20+/m1/s1
4.3 InChlKey
ANOAUERKWIARIN-HKQZTGDUSA-N
4.4 Canonical SMILES
CC1CC(C2(C(C1(C)CCC3=CC(=O)OC3O)CCC=C2CO)C)O
4.5 lsomeric SMILES
C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3O)CCC=C2CO)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
