3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
2.0311 1.0744 0.8590 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4402 -1.2479 -0.0535 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5144 2.0176 -1.5925 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2113 0.2200 0.0829 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2228 -1.5957 -2.2751 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2814 1.6383 3.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6625 0.3024 -0.2929 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9843 1.0349 -0.2088 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4055 0.7278 -1.0133 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8779 0.6051 -0.1339 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9956 -1.1638 -0.2163 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1728 0.2193 -0.9555 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0187 -0.0073 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2768 2.3679 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0938 1.7420 0.9100 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0568 -1.2675 -1.4985 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3609 -1.9227 0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4151 0.3173 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3914 1.1548 -2.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9148 -2.3873 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2730 1.3839 1.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3000 3.1789 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2824 -2.7301 0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5144 -3.0375 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4719 0.7963 1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1975 -3.4213 2.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3143 0.0464 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7079 -0.2630 0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7957 -1.6407 -1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2210 1.7414 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5041 3.1084 -0.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3816 2.2884 -1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2179 2.7618 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2295 -1.3224 -2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8410 -1.7784 1.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3446 -0.0634 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6162 1.0127 -2.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3939 2.2106 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3524 0.9584 -2.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1208 1.9505 -2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6276 -3.1909 -0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2121 -2.0258 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2197 3.3058 -0.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4581 3.5588 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3982 3.8423 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0491 -2.8059 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6442 -4.1282 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3950 0.7864 1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0506 -2.4445 -2.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1930 -4.5070 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4358 -3.2015 2.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2154 -3.1080 2.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 9 1 0 0 0 0
3 40 1 0 0 0 0
4 13 2 0 0 0 0
5 16 1 0 0 0 0
5 49 1 0 0 0 0
6 21 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 28 1 0 0 0 0
11 17 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
15 30 1 0 0 0 0
16 20 1 0 0 0 0
16 34 1 0 0 0 0
17 23 2 0 0 0 0
17 35 1 0 0 0 0
18 25 2 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 24 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 25 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,3S,4R,8S,9R,12Z,14S,17R)-2,9-dihydroxy-4,8,12,17-tetramethyl-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-diene-5,16-dione
4.2 InChl
InChI=1S/C20H26O6/c1-10-5-6-13(22)18(3)8-7-12(21)11(2)15(18)16(23)20-14(9-10)25-17(24)19(20,4)26-20/h7-9,11,13-16,22-23H,5-6H2,1-4H3/b10-9-/t11-,13+,14-,15+,16+,18+,19-,20-/m0/s1
4.3 InChlKey
KSLRSRWDGAZABQ-DXSAWYGOSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]2[C@H]([C@@]34[C@H](/C=C(\CC[C@H]([C@]2(C=CC1=O)C)O)/C)OC(=O)[C@@]3(O4)C)O
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
