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
-1.0571 1.3299 -0.7129 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1943 0.7124 0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4727 1.5669 1.2908 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4214 -0.9323 0.8435 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3453 0.2483 0.3413 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8074 -0.1326 -0.1108 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4729 -2.1014 -0.2048 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6985 -1.2905 -1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9046 -2.4836 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3866 1.4857 1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0448 -0.4112 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4743 1.1097 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7616 -1.4205 2.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7446 -0.5528 1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9843 2.6918 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2715 -3.3775 0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0835 2.3583 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5599 0.0205 -0.4550 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6123 0.9139 -1.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0486 0.0810 -0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8815 -0.5196 -1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8832 0.8747 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2835 -0.1713 -1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9199 0.5756 -0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0424 -1.8082 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6958 -1.6477 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2233 -0.9317 -2.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8714 -3.2439 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4276 -2.9535 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9756 1.2780 2.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3960 1.7771 1.6201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1314 0.3951 1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6892 -1.2124 1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0499 -2.0294 2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6509 -2.0498 2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9072 -0.5875 2.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4182 -1.4543 1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7525 -0.7771 0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8586 0.2344 1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3516 3.4124 1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1910 3.1974 -0.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1729 -3.8335 1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3289 -3.1845 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2315 -4.1254 -0.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5779 3.2098 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2492 -0.5832 -1.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3980 0.2918 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0777 1.8638 -1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2585 0.4384 -2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3766 1.9290 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5765 -1.1799 -2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7583 0.3518 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8767 -1.0471 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 50 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 22 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
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1S)-2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-1-hydroxyethyl]-2H-furan-5-one
4.2 InChl
InChI=1S/C20H30O3/c1-13-6-5-7-17-19(13,3)10-8-14(2)20(17,4)12-16(21)15-9-11-23-18(15)22/h6,9,14,16-17,21H,5,7-8,10-12H2,1-4H3/t14-,16+,17+,19+,20+/m1/s1
4.3 InChlKey
KWTXYVRTXYEKJE-GVJFSJSTSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)C[C@@H](C3=CCOC3=O)O)CCC=C2C)C
4.5 lsomeric SMILES
-
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
