3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
-5.3766 0.2465 0.6969 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7481 1.7145 1.3202 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5600 -0.6593 -0.3017 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7262 0.3419 0.0589 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1843 -0.2061 -0.0646 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7890 0.0060 0.2006 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8148 -1.9959 0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5182 1.7159 -0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3004 -1.5832 0.6215 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2130 -2.5672 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4441 -0.9575 -1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1748 2.3332 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9708 1.3778 -0.4521 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0223 -0.9091 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7546 -0.2509 -1.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1016 0.7052 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0267 1.7574 -1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2313 -0.2291 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5142 -0.3634 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9537 -1.2782 -0.8439 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5470 0.4041 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8618 0.3974 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5941 0.5307 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6559 0.2072 1.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6719 -1.8472 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0857 -2.7541 0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3031 2.4316 -0.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5624 1.6148 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2768 -2.0426 0.4188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2524 -1.4586 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3225 -3.4847 0.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3448 -2.8633 -0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4031 -1.6182 -2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3107 -1.4819 -2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3033 -0.0562 -2.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1966 2.6028 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0377 3.2691 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8592 -1.8165 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1876 -1.2143 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2055 -0.9195 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7913 -0.6089 -1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7647 0.7436 -1.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8450 1.1084 -1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0690 2.7576 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0316 0.4181 1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9860 0.8225 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1439 -1.8884 -1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3720 -0.6983 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7144 -1.9822 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2101 1.0503 1.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5301 1.0162 1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3088 -0.2036 -0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 46 1 0 0 0 0
2 16 2 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 17 2 0 0 0 0
14 18 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
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 2 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 2 0 0 0 0
21 50 1 0 0 0 0
22 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,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
4.2 InChl
InChI=1S/C20H30O2/c1-6-14(2)8-10-16-15(3)9-11-17-19(16,4)12-7-13-20(17,5)18(21)22/h6,8,16-17H,1,3,7,9-13H2,2,4-5H3,(H,21,22)/b14-8+/t16-,17+,19+,20+/m0/s1
4.3 InChlKey
YGBZFOQXPOGACY-ONIUZDBUSA-N
4.4 Canonical SMILES
CC(=CCC1C(=C)CCC2C1(CCCC2(C)C(=O)O)C)C=C
4.5 lsomeric SMILES
C/C(=C\C[C@H]1C(=C)CC[C@@H]2[C@@]1(CCC[C@@]2(C)C(=O)O)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
