3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 76 0 1 0 0 0 0 0999 V2000
-4.2282 -1.4770 0.1599 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7973 -2.5720 2.0932 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0447 -3.4072 -2.2436 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1434 -3.8115 -0.0107 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9586 1.1892 -1.0894 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3252 1.4529 -0.1677 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9190 0.2216 -0.3509 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0111 0.0523 0.1262 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2094 0.2481 -1.1789 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4363 0.0886 0.8258 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9320 2.3670 -1.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2809 -1.1310 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0053 -0.9606 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3519 2.3632 -0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2853 1.7091 -1.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3557 1.1235 0.0743 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6836 2.4888 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5614 0.6604 -2.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0913 2.1747 1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4441 -0.1639 -0.3875 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0802 -1.3245 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3848 0.3689 2.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6554 0.7134 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7050 1.3516 0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6733 -0.2087 -1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1857 -1.7309 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3182 -0.2229 1.8212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7606 -1.5551 1.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7919 2.4809 1.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7669 0.5889 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8432 -3.0779 -0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1092 0.6438 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2087 -0.3143 -0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0994 -0.4345 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5978 3.0459 -2.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0889 2.9713 -0.4304 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9429 -1.7903 0.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0534 -1.6509 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2663 -0.6532 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4570 -1.9525 0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9267 3.3630 -1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5876 1.9747 -1.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1028 2.2938 -1.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4381 1.7169 -2.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5315 0.7828 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3390 3.1285 -0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5166 3.0326 0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4290 0.4129 -3.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0183 1.4221 -3.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0502 -0.2429 -2.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7075 1.5598 1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6359 3.1006 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7548 2.5017 1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0702 -1.3561 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5049 -2.0735 1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6676 -0.2901 2.8438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1142 1.3910 2.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3516 0.1698 2.8214 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2929 1.5806 0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7618 1.1118 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5499 -0.5959 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5060 -0.8918 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9295 0.7766 -1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2080 -1.8749 -1.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7824 -1.0529 -1.3841 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4056 -0.2372 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0446 0.0188 2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7613 3.4514 1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0140 2.4540 2.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7452 2.4504 2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7317 0.7650 0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7127 -0.2163 -0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4617 -4.2902 -2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 28 1 0 0 0 0
2 28 2 0 0 0 0
3 31 1 0 0 0 0
3 73 1 0 0 0 0
4 31 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 33 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
9 34 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 15 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 24 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 23 1 0 0 0 0
20 25 1 0 0 0 0
21 26 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 27 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 29 1 0 0 0 0
24 30 2 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 31 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 28 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2S)-2-methyl-5-oxooxolan-2-yl]-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
4.2 InChl
InChI=1S/C27H42O4/c1-17(2)18-9-15-26(5)21(24(18,3)13-11-22(28)29)8-7-19-20(10-14-25(19,26)4)27(6)16-12-23(30)31-27/h18-21H,1,7-16H2,2-6H3,(H,28,29)/t18-,19+,20-,21+,24-,25+,26+,27-/m0/s1
4.3 InChlKey
LEKUPXHLKIIVCR-FAKJQIDCSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C(C1(C)CCC(=O)O)CCC3C2(CCC3C4(CCC(=O)O4)C)C)C
4.5 lsomeric SMILES
CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)CC[C@H]3[C@]2(CC[C@@H]3[C@@]4(CCC(=O)O4)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
