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
3.5741 -0.1110 -1.2552 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0154 1.4073 0.0724 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5800 -0.5666 -0.9177 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7105 -0.2314 -0.7135 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4583 0.1505 0.6188 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8620 -0.5179 0.7954 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7569 0.3526 -0.6969 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6840 -1.7763 -0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4395 1.6782 0.8633 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7665 -2.0414 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0645 -2.4196 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4082 0.3512 -1.9771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7296 1.8429 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0198 2.2503 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7352 -0.3381 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4072 -0.3028 2.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9122 0.0690 -0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1398 0.1952 0.0892 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3141 2.7451 -1.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1476 -0.4376 0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7670 -0.9125 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0710 -1.0643 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0927 -0.3230 2.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8510 -0.2762 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1541 0.2045 -1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0867 -2.2214 -0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2111 -2.0690 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8890 1.9296 1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9869 2.2253 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7618 -2.5045 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2111 -2.5009 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9496 -3.5101 -0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6787 -2.1605 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5221 1.4379 -1.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8178 0.1289 -2.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3963 -0.0686 -2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5270 1.9016 1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0766 3.3423 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4094 -0.2310 1.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7668 -1.4110 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7018 -0.6793 2.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3543 -0.8384 2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6086 0.7470 2.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2016 1.2796 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8426 2.4425 -2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2780 3.8061 -0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6908 1.8087 -0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5703 -0.3961 -1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5733 -1.8769 -1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9220 -1.5998 0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0710 0.7293 2.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9654 -0.7874 2.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1991 -0.8157 2.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 47 1 0 0 0 0
3 17 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 19 2 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
18 20 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
23 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
(1S,4aR,5R,8aR)-1,4a-dimethyl-5-[[(2S)-3-methyl-2,5-dihydrofuran-2-yl]methyl]-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
4.2 InChl
InChI=1S/C20H30O3/c1-13-6-7-17-19(3,9-5-10-20(17,4)18(21)22)15(13)12-16-14(2)8-11-23-16/h8,15-17H,1,5-7,9-12H2,2-4H3,(H,21,22)/t15-,16+,17-,19-,20+/m1/s1
4.3 InChlKey
FOFOBMPUEROEKT-DSJDWBEOSA-N
4.4 Canonical SMILES
CC1=CCO[C@H]1C[C@@H]2C(=C)CC[C@@H]3[C@@]2(CCC[C@]3(C)C(=O)O)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
