3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
2.0527 0.3469 -0.5607 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1361 0.3860 0.5049 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3804 -1.2034 1.8514 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2246 -1.2717 0.1765 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8799 2.2623 -1.4063 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4628 -0.2658 0.8090 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0508 2.3477 -0.6868 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8813 -1.9369 -0.4703 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2021 -4.2285 0.4670 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7723 0.8245 0.5836 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1526 0.2146 1.8623 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8492 1.4066 -1.4910 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7251 2.3505 0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7089 2.5740 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6266 0.4276 1.9930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3344 -0.2406 0.9773 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3993 1.8267 -1.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8469 0.7533 3.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3182 0.9065 -2.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1511 0.7366 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7476 1.5611 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4527 0.9525 0.4078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9123 1.9189 -0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3922 0.4279 1.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6645 -2.0557 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0621 -3.0894 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3801 -0.7805 1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3728 -3.6433 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5205 -3.5084 -2.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5827 2.8364 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8072 2.7626 0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3306 3.5634 -1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7342 2.4948 -1.3815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3965 1.4968 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3392 0.0172 2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0216 -0.7841 1.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2783 2.5587 -2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6950 1.8304 3.2476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4674 0.2537 4.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9239 0.5534 3.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2629 1.6893 -3.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3526 0.5465 -2.8092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7141 0.0537 -3.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1761 -0.5289 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9902 -1.5809 2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7969 1.2730 2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9023 -0.2360 2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8169 0.0318 2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8844 -1.5005 2.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1831 -1.2938 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1236 -2.8491 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7572 -4.4147 -1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0533 -4.2650 -3.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4698 -3.1109 -2.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0728 -4.5572 0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 10 1 0 0 0 0
2 44 1 0 0 0 0
3 11 1 0 0 0 0
3 45 1 0 0 0 0
4 16 1 0 0 0 0
4 25 1 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 27 1 0 0 0 0
7 23 2 0 0 0 0
8 25 2 0 0 0 0
9 28 1 0 0 0 0
9 55 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 22 2 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2E,8S,10R,11S)-10,11-dihydroxy-6-(methoxymethyl)-1,10-dimethyl-5-oxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6-dien-8-yl] 2-(hydroxymethyl)prop-2-enoate
4.2 InChl
InChI=1S/C20H26O9/c1-11(9-21)16(22)27-14-8-19(3,24)20(25)6-5-18(2,29-20)7-13-15(14)12(10-26-4)17(23)28-13/h7,14,21,24-25H,1,5-6,8-10H2,2-4H3/b13-7+/t14-,18+,19+,20-/m0/s1
4.3 InChlKey
QWBLTCODGSIAOX-TUKLKSIPSA-N
4.4 Canonical SMILES
C[C@]1\2CC[C@](O1)([C@](C[C@@H](C\3=C(C(=O)O/C3=C2)COC)OC(=O)C(=C)CO)(C)O)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
