3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 70 0 1 0 0 0 0 0999 V2000
0.4368 2.2253 0.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1702 2.5556 0.7223 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3080 -2.5908 -1.9660 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8973 -3.2136 0.9478 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0081 -1.3428 -0.3981 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7332 0.5118 -2.5275 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2888 0.0453 1.2018 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8446 0.4313 -0.1261 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3873 -1.0255 -0.0831 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8129 -0.9665 0.0821 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0057 1.4388 1.1930 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5118 1.3127 1.0392 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2991 0.7587 -0.4147 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0526 0.5835 0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8403 1.6758 -0.1853 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1687 2.2902 -0.3091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3533 -0.5258 2.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8163 -1.5847 -1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1247 -2.3405 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0742 -1.8909 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3284 0.5041 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0318 2.5830 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6003 0.1514 -1.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1373 1.6304 0.5870 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3645 0.2936 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9330 -0.9140 -2.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9608 -0.4020 2.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3711 -2.2051 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0150 1.1416 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3663 0.7493 -0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6733 0.9807 -1.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7594 0.3738 -1.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3255 -3.2348 1.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2852 0.8648 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4629 -0.5772 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7922 2.0104 2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9411 0.9403 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8187 1.3007 -1.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0987 2.7968 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8016 2.7395 -1.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3840 -0.6716 2.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1098 0.1588 3.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1590 -1.4839 2.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4250 -2.8411 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3864 -3.0037 -0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1592 -1.3850 1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5499 -2.8364 1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0797 -2.1919 0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3099 3.1665 -0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7777 3.3146 0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4104 0.5759 -2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7279 2.1529 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5879 -0.7731 0.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3144 0.8109 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0861 0.5005 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1893 -1.3385 -3.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3094 -1.2007 2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8939 -0.8147 1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2268 0.1833 3.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9818 0.7382 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7771 1.1413 -2.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6854 0.0046 -2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6208 -3.1026 2.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6544 -4.2333 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8345 -2.5146 0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 18 2 0 0 0 0
4 28 1 0 0 0 0
4 33 1 0 0 0 0
5 28 2 0 0 0 0
6 31 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
10 19 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 23 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 21 2 0 0 0 0
15 22 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 26 1 0 0 0 0
19 28 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 24 1 0 0 0 0
21 27 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 26 2 0 0 0 0
23 51 1 0 0 0 0
24 29 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
29 30 1 0 0 0 0
29 31 2 0 0 0 0
30 32 2 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(1R,2S,4R,6R,9R,10S,11R,15R,18S)-6-(furan-3-yl)-7,9,11,15-tetramethyl-12-oxo-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadeca-7,13-dien-10-yl]acetate
4.2 InChl
InChI=1S/C27H32O6/c1-14-16(15-7-9-31-12-15)10-17-21(14)27(4)18(11-20(29)30-5)26(3)19(28)6-8-25(2)13-32-22(23(25)26)24(27)33-17/h6-9,12,16-18,22-24H,10-11,13H2,1-5H3/t16-,17-,18-,22-,23+,24-,25+,26+,27-/m1/s1
4.3 InChlKey
CWGBIWRWBCYASK-LMHNVORZSA-N
4.4 Canonical SMILES
CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C6C4OCC6(C=CC5=O)C)C)CC(=O)OC)C
4.5 lsomeric SMILES
CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@H]6[C@H]4OC[C@@]6(C=CC5=O)C)C)CC(=O)OC)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
