3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
-3.1930 -0.6264 0.3112 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8429 -3.4388 -0.0891 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0733 0.1350 -1.6469 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3274 0.8704 -1.2105 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1506 1.1471 -0.2861 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8310 4.4312 0.3765 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8918 -0.1434 1.1438 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8756 -1.1502 0.6021 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5038 -1.1773 2.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5800 -0.1626 0.7502 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4260 -2.1208 -0.4506 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7560 -0.7068 -0.7083 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0858 -2.1353 -0.7753 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7034 -2.3237 2.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5058 -0.6463 3.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2477 -0.7657 -1.1669 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2141 1.1591 1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0311 0.5563 -1.3265 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2616 -2.8358 -2.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9260 2.0492 0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3475 1.8793 -1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1477 -1.6050 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2759 0.3795 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2598 0.3295 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2716 -1.0181 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3802 3.3340 1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7269 0.7815 -0.8120 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3582 -1.5413 0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9507 2.2629 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1127 0.4871 -2.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5864 2.5955 0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2566 0.8771 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0854 -0.8808 1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9569 -1.8858 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5857 -2.7890 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1278 -1.9873 3.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3762 -3.1228 2.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 -2.7682 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0020 -0.3844 4.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0224 0.2517 2.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2628 -1.4073 3.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2669 -1.2091 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0203 1.4163 2.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3916 0.6131 -2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1112 -2.2240 -2.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2850 -3.7855 -2.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3078 -3.0869 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8074 -3.4168 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2998 -0.1527 -2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4958 2.0666 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0658 2.6735 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9027 -2.6269 -0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4731 3.4029 1.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0680 3.4059 2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3593 0.1702 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3105 -1.5284 0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1612 -2.5721 1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4636 -0.9311 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0036 2.5196 -0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3552 2.8983 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5214 1.0845 -2.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9423 -0.5681 -2.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1711 0.7075 -2.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1618 5.2400 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5171 2.4577 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1443 1.9663 1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8291 3.6408 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 23 1 0 0 0 0
2 11 1 0 0 0 0
2 48 1 0 0 0 0
3 12 1 0 0 0 0
3 49 1 0 0 0 0
4 23 2 0 0 0 0
5 24 2 0 0 0 0
6 26 1 0 0 0 0
6 64 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
13 19 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
16 42 1 0 0 0 0
17 20 2 0 0 0 0
17 43 1 0 0 0 0
18 21 1 0 0 0 0
18 24 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 26 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 25 2 0 0 0 0
22 52 1 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
25 28 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 31 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,6R,10S,11R,13S,14R,15R)-1,14-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-methylbutanoate
4.2 InChl
InChI=1S/C25H36O6/c1-7-12(2)22(29)31-25-20(23(25,5)6)18-10-15(11-26)9-16-17(8-13(3)19(16)27)24(18,30)14(4)21(25)28/h8,10,12,14,16-18,20-21,26,28,30H,7,9,11H2,1-6H3/t12?,14-,16-,17-,18+,20-,21-,24+,25-/m1/s1
4.3 InChlKey
LSIXYKVIRINGAR-ZEYVMIHRSA-N
4.4 Canonical SMILES
CCC(C)C(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@@H]4[C@H]([C@]3([C@@H]([C@H]2O)C)O)C=C(C4=O)C)CO
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
