3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
1.8326 2.0743 0.7690 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9391 -0.2154 -0.6430 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9052 0.1872 0.5360 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5108 0.3124 -0.2619 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3330 -0.4649 0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5803 1.8328 0.0972 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9125 -1.7701 -0.7335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9005 1.7118 0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5006 2.2018 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1861 -1.9980 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2943 -2.4204 -0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3838 0.3311 -2.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6212 -0.1098 -1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2744 0.1023 -0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0396 -0.2323 1.8812 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5448 2.8026 -1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9631 0.3122 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8244 -0.4023 0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1687 0.1108 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4500 -1.7586 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1731 -2.6076 1.1545 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4357 -0.2369 1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7625 -0.2075 0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3864 -2.1779 0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3486 -2.0945 -1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 1.9783 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2813 2.2560 -0.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5225 3.2883 1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2230 1.7848 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1727 -2.4637 0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7626 -2.4205 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7845 -2.1993 -1.7548 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1723 -3.5103 -0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1133 -0.3144 -2.5144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8438 1.3178 -1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5538 0.3976 -2.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5962 -1.1796 -1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4842 0.3645 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3523 1.1922 -0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9707 -0.1542 -1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2881 -0.2986 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3282 0.8142 2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9585 -0.8267 1.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3961 -0.5214 2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4085 2.8062 -1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7240 3.8302 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3398 2.5967 -1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8585 3.0079 1.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2937 1.2981 -1.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3449 1.1311 0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2339 0.1364 1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9770 -0.5150 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4783 -2.1387 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7780 -3.5895 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1570 -2.3644 1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 48 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 12 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 23 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
7 11 1 0 0 0 0
7 24 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 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 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 18 2 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 21 2 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4aS,8aS)-2,5,5,8a-tetramethyl-1-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
4.2 InChl
InChI=1S/C20H34O/c1-7-15(2)9-10-17-19(5)13-8-12-18(3,4)16(19)11-14-20(17,6)21/h7,9,16-17,21H,1,8,10-14H2,2-6H3/b15-9-/t16-,17+,19-,20+/m0/s1
4.3 InChlKey
ZAZVCYBIABTSJR-SZAPHMHZSA-N
4.4 Canonical SMILES
CC(=CCC1C2(CCCC(C2CCC1(C)O)(C)C)C)C=C
4.5 lsomeric SMILES
C/C(=C/C[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C)/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
