3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
90 93 0 1 0 0 0 0 0999 V2000
0.4753 2.2834 0.0860 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9302 -0.8502 -2.2132 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0640 1.1797 2.3973 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4886 -0.1590 -3.7721 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6096 0.8567 -0.4286 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5895 2.0142 1.3021 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1917 -0.0902 0.2528 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7015 0.3119 -0.0528 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8269 -0.4214 0.7839 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7569 0.9872 -0.4700 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0252 -0.1202 1.8102 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9914 0.4165 -1.5724 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4552 1.0634 -2.0044 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4427 -0.4457 2.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1497 0.3908 0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1907 -1.5087 -0.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0291 -0.9431 2.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0282 1.3823 -2.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2543 0.7186 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1841 -1.8476 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2668 -0.2982 1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9384 1.8301 1.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4007 -2.0303 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3053 2.0958 -2.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5628 0.5083 1.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2368 2.6331 1.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0661 1.9918 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3470 1.9403 1.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7573 -3.4364 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5168 1.7431 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7354 -1.0044 -3.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9628 -4.0551 0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2912 0.7987 -0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5671 -2.3809 -3.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2806 2.2974 0.7844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2444 -5.4536 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7510 -4.1339 2.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6216 1.7358 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7243 1.3357 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0103 -0.4719 2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9911 0.8437 -1.6987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6764 0.1005 -2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1078 -1.1051 2.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4945 0.5249 2.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4932 0.4305 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3920 -1.5322 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5981 -2.2295 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8461 -0.8863 3.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9613 -2.0024 2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2650 2.4116 -1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2012 1.3400 -3.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4313 0.4334 0.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6213 -0.0519 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8116 -2.3747 1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3391 -2.5146 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7213 -1.8455 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0071 -0.4319 2.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5183 -1.2809 1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5725 1.9120 2.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2558 2.3917 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3221 -1.4709 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1506 -2.2154 1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3105 3.0781 -2.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8819 2.2572 -3.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3112 1.7157 -2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3661 2.6304 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2212 1.0775 3.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3190 0.0209 2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9581 0.5225 0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5571 2.7679 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0653 3.6347 1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0382 2.4808 -1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7381 2.7485 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2791 2.5075 1.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0908 1.9334 2.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9807 -3.3932 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8867 -4.0962 0.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8467 -3.4330 0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9313 -0.2310 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3324 1.1049 -2.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5297 -2.5280 -4.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8550 -3.1262 -3.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2134 -2.4943 -4.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0014 3.0178 1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4000 -6.1290 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4293 -5.4139 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1308 -5.8894 0.6536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8087 -4.6354 2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5635 -4.6937 2.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7435 -3.1397 2.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 66 1 0 0 0 0
2 12 1 0 0 0 0
2 31 1 0 0 0 0
3 11 1 0 0 0 0
3 67 1 0 0 0 0
4 31 2 0 0 0 0
5 33 1 0 0 0 0
5 38 1 0 0 0 0
6 38 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 39 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 19 1 0 0 0 0
11 17 1 0 0 0 0
11 40 1 0 0 0 0
12 18 1 0 0 0 0
12 41 1 0 0 0 0
13 18 1 0 0 0 0
13 24 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
15 45 1 0 0 0 0
16 23 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 27 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 25 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 26 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 29 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 28 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 28 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 30 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
29 32 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
30 33 1 0 0 0 0
30 35 2 0 0 0 0
31 34 1 0 0 0 0
32 36 1 0 0 0 0
32 37 1 0 0 0 0
32 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
35 38 1 0 0 0 0
35 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
36 87 1 0 0 0 0
37 88 1 0 0 0 0
37 89 1 0 0 0 0
37 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3R,4R,4aR,5S,8S,8aS)-8-cyclohexyl-4,5-dihydroxy-3,8-dimethyl-4a-(4-methylpentyl)-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
4.2 InChl
InChI=1S/C32H52O6/c1-21(2)10-9-15-31-27(34)14-16-30(5,25-11-7-6-8-12-25)29(31)26(38-23(4)33)18-22(3)32(31,36)17-13-24-19-28(35)37-20-24/h19,21-22,25-27,29,34,36H,6-18,20H2,1-5H3/t22-,26-,27+,29+,30+,31+,32-/m1/s1
4.3 InChlKey
LIBZMZACAQCQRJ-SATOAMBZSA-N
4.4 Canonical SMILES
C[C@@H]1C[C@H]([C@H]2[C@](CC[C@@H]([C@@]2([C@]1(CCC3=CC(=O)OC3)O)CCCC(C)C)O)(C)C4CCCCC4)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
