3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-5.0132 -0.0159 -0.1569 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9104 1.8351 0.7979 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5400 -2.2203 0.2398 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7134 1.0434 -0.7557 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5075 -0.2711 -0.3799 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9844 -0.0880 0.1419 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8422 2.0720 0.4249 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9535 0.9485 1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2907 2.2652 0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4608 -1.3909 -1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7925 0.6767 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5130 -1.4540 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1405 1.6589 -2.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9913 0.3718 -0.9388 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9210 -2.7255 -0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2334 3.4543 0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0171 -2.6135 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3354 0.1507 0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6345 -1.4829 1.6428 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7721 -0.2262 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8089 0.7580 -0.1218 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2986 -1.4364 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7324 -1.3097 0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0143 -0.6854 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3550 1.6915 1.3241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9707 1.1720 1.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4189 0.5318 2.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3039 2.9271 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8806 2.7776 0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0881 -1.1379 -2.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4538 -1.5427 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9516 -0.0468 -1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3575 1.5652 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4032 2.3891 -2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0863 2.1970 -2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2257 0.9025 -2.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7676 1.3554 -1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0045 0.4508 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0516 -0.3284 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2403 -3.3880 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0666 -3.2127 -0.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7503 3.9690 -0.6726 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8289 3.3873 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3113 4.0933 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4156 -3.5566 0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3276 0.8899 1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8215 -0.7392 0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4878 -0.8926 1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0003 -2.5000 1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2991 -1.0860 2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6320 1.1565 -1.1264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7986 -2.3494 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2892 2.5897 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 23 1 0 0 0 0
2 21 1 0 0 0 0
2 53 1 0 0 0 0
3 23 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 18 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 17 2 0 0 0 0
12 19 1 0 0 0 0
13 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 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 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
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethyl]-2-hydroxy-2H-furan-5-one
4.2 InChl
InChI=1S/C20H30O3/c1-13-6-5-7-16-19(13,3)10-8-14(2)20(16,4)11-9-15-12-17(21)23-18(15)22/h6,12,14,16,18,22H,5,7-11H2,1-4H3/t14-,16+,18?,19+,20+/m1/s1
4.3 InChlKey
LVSCWEDTMWAASP-RQRNCZJESA-N
4.4 Canonical SMILES
CC1CCC2(C(C1(C)CCC3=CC(=O)OC3O)CCC=C2C)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=CC(=O)OC3O)CCC=C2C)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
