3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
2.2681 -0.2759 -2.0668 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8204 -0.0303 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8428 2.5717 1.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7748 2.1772 1.8751 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6603 -0.3326 -1.3493 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1677 0.4961 0.0171 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1350 -0.5084 -0.6374 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5900 -0.2025 -0.3058 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3144 1.3238 -0.5872 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4578 0.1544 1.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7374 1.9567 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5522 -1.9914 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2285 -1.1570 1.3611 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2868 2.2295 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6084 0.3109 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1904 1.7751 -0.4863 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3487 -1.0741 -1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2624 -2.2705 0.9482 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1801 -0.8205 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2211 -0.5708 1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1666 0.6944 -1.0384 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4512 -0.2992 -1.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3819 3.0480 -1.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5451 2.1877 0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3618 -1.4057 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0704 -0.4900 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6244 -1.2188 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7459 -0.4797 2.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9437 -2.5103 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8048 -3.2878 -0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5667 1.4887 -1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5903 0.0528 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0937 0.9235 1.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8978 2.2699 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3801 2.6174 0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6947 -2.6669 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2269 -2.3035 -1.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7450 -1.4073 2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2495 2.0842 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0796 3.2873 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2133 1.2109 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6149 0.0897 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8146 -1.8756 -0.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2285 -1.6009 -1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5205 -2.4109 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8013 -3.2230 0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8562 -0.5205 1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5016 -1.6000 1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6672 0.0813 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9298 1.2047 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0234 0.2279 -2.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1642 -1.0262 -2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2465 0.6715 -2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0881 2.8684 -2.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7921 3.8910 -0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4256 3.3846 -1.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7153 -2.2082 0.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9953 -1.0931 -0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0941 2.8383 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7593 -0.1798 2.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3564 0.4193 2.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2187 -1.0966 2.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3516 -3.0713 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7879 -3.4358 -1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3874 -4.2746 -0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1392 -2.8288 -1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 53 1 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 24 1 0 0 0 0
3 59 1 0 0 0 0
4 24 2 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 18 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 21 1 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 22 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 25 2 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 30 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,5S,6R,9R,10S,13R)-10-hydroxy-5,9-dimethyl-6-[(Z)-2-methylbut-2-enoyl]oxy-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
4.2 InChl
InChI=1S/C25H36O5/c1-6-15(2)20(26)30-19-9-10-22(4)18(23(19,5)21(27)28)8-11-24-13-16(3)17(14-24)7-12-25(22,24)29/h6,17-19,29H,3,7-14H2,1-2,4-5H3,(H,27,28)/b15-6-/t17-,18+,19-,22-,23+,24-,25-/m1/s1
4.3 InChlKey
OMEDWFNWWHKRJU-UWZXKBJASA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1CCC2(C(C1(C)C(=O)O)CCC34C2(CCC(C3)C(=C)C4)O)C
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@@H]1CC[C@@]2([C@@H]([C@]1(C)C(=O)O)CC[C@]34[C@]2(CC[C@H](C3)C(=C)C4)O)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
