3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-2.2647 -0.2890 1.9358 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9012 0.2659 -0.5224 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3382 0.3263 -0.3609 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6110 -0.3207 0.3214 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9666 0.4612 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0712 -0.4499 0.1956 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2674 1.8222 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7097 -1.8297 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7402 1.9542 0.5216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5641 2.5875 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3461 0.2347 -1.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4485 -2.5819 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1969 -1.9419 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2811 0.1667 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6414 0.3282 -1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9906 -0.0794 1.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4597 -0.4711 0.5321 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6860 -2.6728 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8049 0.1128 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1635 1.4557 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8637 -0.5846 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4670 1.5055 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3975 -0.2745 1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1330 -0.3651 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0145 1.9039 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4712 2.3351 -0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5575 -2.2834 0.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8848 -1.9904 -1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6475 2.5343 0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5617 2.0562 1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7729 2.6597 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4404 3.6184 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4449 -0.7913 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4190 0.6364 -2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 0.8180 -2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3869 -2.5894 1.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5362 -3.6294 0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4458 0.1022 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2736 1.2328 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6454 0.7704 -1.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1050 0.8449 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7628 -0.7187 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3231 -1.0934 0.9707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5675 -0.0957 2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8874 0.5512 1.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5396 -1.5485 0.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5588 -2.2605 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5146 -3.7322 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6785 -0.9987 2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5730 2.2945 0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0529 -1.6224 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1867 2.3026 -0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 49 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 23 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 18 2 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(furan-3-yl)ethanol
4.2 InChl
InChI=1S/C20H30O2/c1-14-6-7-18-19(2,3)9-5-10-20(18,4)16(14)12-17(21)15-8-11-22-13-15/h8,11,13,16-18,21H,1,5-7,9-10,12H2,2-4H3/t16-,17+,18-,20+/m0/s1
4.3 InChlKey
HJODEDKXJPYIBN-HLNWXESRSA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC(=C)C2CC(C3=COC=C3)O)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C[C@H](C3=COC=C3)O)(C)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
