3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 70 0 1 0 0 0 0 0999 V2000
-3.3583 -0.5024 0.5331 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6635 -1.5409 0.7139 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2648 -3.7980 0.1152 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6629 -0.3639 0.5497 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8220 -4.0523 -1.4114 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0095 -2.3430 -0.5010 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4015 2.2914 -0.5653 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4777 1.6319 0.5351 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0691 1.9227 0.4361 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7944 1.9970 -1.9843 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5181 1.5945 -1.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7043 2.3196 -2.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9551 1.8205 1.9907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8020 1.6140 -0.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8104 1.0422 1.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6443 3.7983 -0.3457 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4687 3.3772 0.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2326 0.8561 2.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6725 0.1218 -0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5126 2.6962 -3.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1966 0.5889 2.5773 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0386 -0.5345 -0.6729 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2646 0.7160 1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0179 -2.0257 -0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7007 -0.4767 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3552 -2.4604 -0.3461 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6268 -0.9404 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4971 -4.2486 0.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5847 -2.2512 -0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9343 -2.8504 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5013 0.5538 0.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8213 0.9282 -2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5724 1.8551 -1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4392 0.5135 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0846 2.0146 -3.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8700 3.4008 -2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7905 2.8500 2.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0275 1.6374 2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4736 2.0383 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2857 1.8305 0.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4897 4.1546 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8911 4.0252 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7918 4.4121 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0604 4.1118 0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1616 3.6666 1.7899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5572 3.5079 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2879 1.2442 3.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7612 -0.1055 2.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2649 -0.1364 -1.6955 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0726 -0.3817 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4343 3.7858 -3.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0668 2.3988 -4.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5706 2.4262 -3.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7521 -0.0266 3.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7038 -0.0725 -1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7762 1.5199 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7773 0.6087 2.2046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1906 -2.5102 -0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9180 -2.2893 -1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2165 0.4706 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9918 -0.6514 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1408 -2.3767 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3829 -5.3008 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3020 -4.1683 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7511 -3.6846 1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0724 -2.0849 -1.4473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0284 -2.9659 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6989 -4.4499 -1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 27 1 0 0 0 0
2 25 1 0 0 0 0
2 26 1 0 0 0 0
3 26 1 0 0 0 0
3 28 1 0 0 0 0
4 27 2 0 0 0 0
5 30 1 0 0 0 0
5 68 1 0 0 0 0
6 30 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 18 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 19 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 21 2 0 0 0 0
15 23 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 22 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
27 29 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 30 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[[(4aR,5S,6R,8aR)-5-[2-[(3R,5R)-5-methoxyoxolan-3-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]methoxy]-3-oxopropanoic acid
4.2 InChl
InChI=1S/C24H38O6/c1-16-8-10-24(3)18(15-29-21(27)13-20(25)26)6-5-7-19(24)23(16,2)11-9-17-12-22(28-4)30-14-17/h6,16-17,19,22H,5,7-15H2,1-4H3,(H,25,26)/t16-,17-,19-,22-,23+,24+/m1/s1
4.3 InChlKey
GVDOCINBIYBYHQ-NBBNFIKASA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CC[C@@H]3C[C@@H](OC3)OC)CCC=C2COC(=O)CC(=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
