3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-1.5505 1.2848 0.2995 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4057 0.8413 -0.5269 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2614 -1.1045 0.2800 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8721 2.9890 -1.2953 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9523 -0.8538 -0.6540 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9596 0.4529 -2.6135 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1781 -2.7551 1.5982 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1189 1.5410 1.6521 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8654 -0.0782 1.0185 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4704 -0.6200 1.3990 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4289 0.2983 2.2586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0236 0.9701 -0.0918 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8935 2.2256 -0.5842 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2407 2.7441 1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8682 -1.0948 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0571 1.4072 -1.5617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1603 0.8701 -1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3711 1.8948 2.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1341 3.1469 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8833 -0.4096 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7291 1.0837 -2.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9401 -2.4147 0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0483 -2.1816 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7520 -2.5673 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9229 -2.9884 -1.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0966 -2.5315 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9544 -2.1503 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3019 0.3514 1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6881 -1.4632 2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2355 -0.3481 2.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1309 0.5998 3.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9895 1.9699 0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2262 3.2307 2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5907 0.2537 -2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0972 1.0738 2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8861 2.7676 2.0463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1280 2.1081 3.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4359 4.0034 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1280 0.4123 -3.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9043 1.9995 -3.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0887 3.7874 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2043 -2.9429 1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7385 -3.0118 0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3767 0.2586 -3.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3031 -2.1581 -2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2658 -3.8189 -1.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5485 -3.3186 -2.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6422 -2.8284 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7671 -1.5047 0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4276 -1.5942 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4019 -3.0445 0.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 10 1 0 0 0 0
3 23 1 0 0 0 0
4 13 1 0 0 0 0
4 41 1 0 0 0 0
5 20 2 0 0 0 0
6 21 1 0 0 0 0
6 44 1 0 0 0 0
7 23 2 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 17 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
14 19 2 0 0 0 0
14 33 1 0 0 0 0
15 20 1 0 0 0 0
15 22 2 0 0 0 0
16 17 2 0 0 0 0
16 21 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2Z,4S,8R,9R,11S)-1-hydroxy-2-(hydroxymethyl)-11-methyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-2,12-dien-9-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C20H24O7/c1-5-11(2)17(22)26-15-9-19(4)6-7-20(24,27-19)13(10-21)8-14-16(15)12(3)18(23)25-14/h5-8,14-16,21,24H,3,9-10H2,1-2,4H3/b11-5-,13-8-/t14-,15+,16-,19+,20-/m0/s1
4.3 InChlKey
ZXQIVEHVNKQIIU-KSHDLRDJSA-N
4.4 Canonical SMILES
C/C=C(/C)\C(=O)O[C@@H]1C[C@]2(C=C[C@](O2)(/C(=C\[C@H]3[C@@H]1C(=C)C(=O)O3)/CO)O)C
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
