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
2.8261 -1.1731 -2.2015 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8463 -0.4832 -1.4023 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7473 -2.1555 -0.7907 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4656 -1.6152 1.4248 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5798 0.2609 0.9550 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7445 0.3277 -0.0969 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9424 -0.6579 0.1023 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6599 1.0307 0.3233 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1981 -1.2229 1.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4272 -2.0790 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1729 1.7911 -0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3923 -2.1139 1.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9547 0.9078 2.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2759 2.3740 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8374 1.1762 1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0029 2.6989 -0.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9996 -0.2385 1.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6672 -0.7517 -1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1556 1.2802 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3813 3.3205 -0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3991 0.0665 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5351 -0.0263 -1.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5339 -1.2971 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7628 -1.4201 -2.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2569 0.0196 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9661 0.4133 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2974 -1.6278 0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5239 -1.3124 2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2657 -2.7365 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9673 -2.5409 -0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8232 1.8431 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7482 2.1856 0.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0427 -3.1451 1.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8448 -1.8213 2.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1510 1.9804 2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8305 0.4524 2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1475 0.7934 3.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7096 2.0633 1.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8929 0.3306 1.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2356 3.6652 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6176 -0.2359 2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4136 0.7534 0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8483 -0.9349 1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9514 1.3118 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3317 2.1850 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0441 2.8680 -1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9751 4.2161 -1.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9226 3.6928 0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2763 -1.2379 -3.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4854 0.8083 -2.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7331 -1.5506 -2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9658 -1.7889 -2.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 49 1 0 0 0 0
2 18 2 0 0 0 0
3 23 1 0 0 0 0
3 24 1 0 0 0 0
4 23 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 20 1 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 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 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4aR,5S,8aR)-1,4a,6-trimethyl-5-[2-(5-oxo-2H-furan-4-yl)ethyl]-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
4.2 InChl
InChI=1S/C20H28O4/c1-13-5-8-16-19(2,10-4-11-20(16,3)18(22)23)15(13)7-6-14-9-12-24-17(14)21/h5,9,15-16H,4,6-8,10-12H2,1-3H3,(H,22,23)/t15-,16+,19+,20+/m0/s1
4.3 InChlKey
LHPTTZHNFUTODF-LNKGRISISA-N
4.4 Canonical SMILES
CC1=CC[C@@H]2[C@@]([C@H]1CCC3=CCOC3=O)(CCC[C@@]2(C)C(=O)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
