3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
2.0019 1.1130 1.8711 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9326 -1.7040 -0.6765 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2598 -0.1927 -0.1417 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8433 -3.2021 0.8279 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0041 0.1407 -2.3034 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1543 1.3445 0.7319 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1431 0.5733 -0.2242 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4029 1.3829 -0.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1981 0.4964 0.8508 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1330 2.7614 0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9716 2.8041 -1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4560 -0.8366 0.3506 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1275 3.5507 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7335 1.5319 2.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9079 -0.9534 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0009 0.7005 -2.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5649 1.4907 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2877 -1.5214 1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0592 0.4885 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9982 -1.7507 1.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3540 -2.9345 -0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1595 -0.3004 -1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1301 -3.9393 -1.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3807 -1.0432 -0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5734 0.3933 -1.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7069 2.6987 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7397 3.3437 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8538 3.4105 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3919 2.7307 -2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2376 -0.7410 1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7104 3.7729 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8371 4.5214 -0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9804 0.5853 2.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0171 2.0469 2.8202 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6305 2.1464 2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2260 0.4767 -2.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7381 1.3513 -2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5218 -0.2301 -1.7612 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4217 2.0027 -0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3153 2.0635 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9259 0.5076 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4264 -2.5445 1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3398 1.5034 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5477 -0.0047 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3376 1.9581 1.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5936 -2.6376 2.4132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5076 -1.1682 2.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7358 -2.1087 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0639 -4.0030 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7009 -3.6564 -2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4731 -4.9218 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1053 -2.0554 -0.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8557 -0.5072 0.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0919 -1.1094 -1.5502 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 45 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 19 1 0 0 0 0
3 22 1 0 0 0 0
4 21 2 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 18 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 18 2 0 0 0 0
15 20 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-acetyloxy-1-hydroxy-2,5,5,8a-tetramethyl-4a,6,7,8-tetrahydro-4H-naphthalen-1-yl)methyl acetate
4.2 InChl
InChI=1S/C19H30O5/c1-12-10-15(24-14(3)21)16-17(4,5)8-7-9-18(16,6)19(12,22)11-23-13(2)20/h10,15-16,22H,7-9,11H2,1-6H3
4.3 InChlKey
FFFMHWNOQJZHOI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(C2C(CCCC2(C1(COC(=O)C)O)C)(C)C)OC(=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
