3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-4.9410 0.2919 -0.2700 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1141 2.0375 -1.4944 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5521 1.2413 -0.3449 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3071 -1.5117 0.6376 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8052 -0.4215 0.8984 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6633 0.0292 -0.3467 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3395 -2.7169 -0.1354 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2330 -1.2486 -1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1613 -2.2774 -1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3428 0.8162 1.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5505 -0.9602 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7784 0.9563 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8083 -2.0402 2.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8910 0.8533 -1.4021 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5439 1.6071 2.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 -3.8007 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7147 1.6532 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2307 0.1155 0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9975 1.1793 -0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4447 0.6636 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4750 1.2649 -1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7118 0.6637 0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7916 1.6044 -1.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5172 -0.9375 1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0448 -3.2067 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7838 -0.9961 -1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9594 -1.7219 -0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6608 -3.1538 -1.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5024 -1.8921 -2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0960 1.5636 1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3145 0.6055 2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3263 -0.6083 -1.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2848 -1.7633 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0258 -2.6385 2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6825 -2.6916 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0719 -1.2701 2.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3550 1.7063 -0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1804 0.2637 -1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5776 1.2652 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2314 2.6294 2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8840 1.1500 3.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3236 -3.4423 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2598 -4.1663 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1130 -4.6637 -0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5376 2.2996 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5496 -0.2480 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7025 1.0364 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7742 0.4051 -0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6571 1.4406 -1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1715 0.3167 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3211 2.0845 -2.2209 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 48 1 0 0 0 0
2 19 2 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 16 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 15 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 18 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 17 2 0 0 0 0
12 19 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 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
4. 国际命名与标识
4.1 IUPAC Name
(4aR,5R,6R,8aR)-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
4.2 InChl
InChI=1S/C20H28O3/c1-14-7-10-20(3)16(18(21)22)5-4-6-17(20)19(14,2)11-8-15-9-12-23-13-15/h5,9,12-14,17H,4,6-8,10-11H2,1-3H3,(H,21,22)/t14-,17-,19-,20+/m1/s1
4.3 InChlKey
HHWOKJDCJVESIF-JRJVTICQSA-N
4.4 Canonical SMILES
CC1CCC2(C(C1(C)CCC3=COC=C3)CCC=C2C(=O)O)C
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@]1(C)CCC3=COC=C3)CCC=C2C(=O)O)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
