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
-4.4771 1.9869 1.9107 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7450 0.6667 0.5396 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6925 1.5293 0.2324 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6174 2.3270 -0.3546 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0817 -0.3571 -0.0698 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4056 -1.3760 -0.7044 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2911 -0.0785 -0.5431 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8171 -0.2980 -0.2072 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6354 -2.3014 0.5443 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8922 -1.2206 1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1210 -2.5269 0.8604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1417 0.9679 -1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0920 -0.9501 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4505 1.0700 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6469 -2.1242 -2.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6527 -0.9072 -1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7196 2.3213 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0585 -3.6703 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9541 2.2282 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4550 -0.2878 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6946 1.1983 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8824 0.1456 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9727 -0.5039 0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3354 1.4525 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1868 0.3133 0.8015 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2702 0.3951 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9339 0.4210 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2782 -1.8179 1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9361 -1.4649 1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4985 -0.6933 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2126 -3.1004 1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5883 -3.1447 0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6439 0.6294 -2.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0975 1.1362 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7360 -1.8260 -0.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3165 -0.2931 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1679 -2.8271 -2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6937 -1.4406 -2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5572 -2.7231 -2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3402 -1.9130 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6213 -0.2949 -2.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7087 -1.0017 -1.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9318 2.9195 -2.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9616 2.8683 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1398 -3.5705 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1032 -4.2336 1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3319 -4.2787 -0.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4499 3.1729 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3790 -0.9642 1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8718 0.6023 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9728 -1.5014 1.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2847 2.0997 2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6672 0.5270 1.7634 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9364 -0.1930 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7792 0.5892 0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0485 1.3369 -0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 52 1 0 0 0 0
2 21 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 13 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 27 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 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 17 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 20 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 19 2 0 0 0 0
14 21 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
20 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 51 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
(4aR,5S,6R,8aR)-5-[2-(2-methoxy-5-oxo-2H-furan-4-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
4.2 InChl
InChI=1S/C21H30O5/c1-13-8-10-21(3)15(18(22)23)6-5-7-16(21)20(13,2)11-9-14-12-17(25-4)26-19(14)24/h6,12-13,16-17H,5,7-11H2,1-4H3,(H,22,23)/t13-,16-,17?,20+,21+/m1/s1
4.3 InChlKey
LKCDRCCSEGFFNK-CULFUZIZSA-N
4.4 Canonical SMILES
CC1CCC2(C(C1(C)CCC3=CC(OC3=O)OC)CCC=C2C(=O)O)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CC(OC3=O)OC)CCC=C2C(=O)O)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
