3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
0.4854 -2.2785 0.2876 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0306 -2.9783 -0.3564 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0056 2.2824 1.8249 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6900 3.0721 -1.2865 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5915 1.7869 0.6273 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6640 0.0204 2.4431 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4153 -0.3782 -1.2217 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9499 0.7884 -0.3101 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5080 0.8107 -0.0739 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0989 -1.7309 -0.9130 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0367 -0.6223 0.3195 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9502 -0.7904 -0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6194 -1.6650 -0.7421 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7883 -1.6670 0.4382 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4941 -0.1260 -2.7361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3728 2.1489 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9925 -2.5863 0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2174 -0.7577 -1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0666 -1.7206 -0.3781 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8508 1.6769 1.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2507 1.4186 -1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5289 -0.5782 0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3142 1.7866 1.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0593 0.5256 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8076 -0.0461 -2.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9410 -1.0101 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0666 2.2875 -0.3579 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4082 -1.7803 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2826 -0.6088 0.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6112 -0.6043 1.8534 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6770 0.0136 1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0824 3.3105 -1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5508 0.6064 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8749 -2.4695 -1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5439 -0.9256 1.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1032 -1.4390 -1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7863 -1.0980 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5233 -0.0853 -3.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0069 0.7880 -3.0574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0165 -0.9434 -3.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8889 2.9793 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5003 2.3213 -1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3003 -2.9912 1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7405 -3.4530 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6643 -2.3636 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0941 0.8466 -2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3349 1.4679 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9316 2.4493 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3774 2.0010 2.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7566 2.6239 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1113 0.5342 1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8026 -3.5837 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0466 -0.7599 -3.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1431 0.7126 -2.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7332 0.4616 -2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4416 -1.5949 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4476 -2.0605 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0450 -2.6255 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8890 -0.7524 -0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7268 -0.6739 2.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5960 0.4804 1.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5403 3.5872 -2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1937 4.1438 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5945 2.4239 -0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 52 1 0 0 0 0
3 20 2 0 0 0 0
4 27 1 0 0 0 0
4 32 1 0 0 0 0
5 27 2 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 33 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 27 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 25 1 0 0 0 0
19 26 1 0 0 0 0
19 45 1 0 0 0 0
20 23 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 24 2 0 0 0 0
22 28 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 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 29 1 0 0 0 0
26 30 2 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 31 2 0 0 0 0
29 59 1 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
32 63 1 0 0 0 0
32 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(1S,2R,3S,8R,9S,10R,13R,15R)-13-(furan-3-yl)-2-hydroxy-4,8,10,12-tetramethyl-7-oxo-16-oxatetracyclo[8.6.0.03,8.011,15]hexadeca-4,11-dien-9-yl]acetate
4.2 InChl
InChI=1S/C26H32O6/c1-13-6-7-19(27)25(3)18(11-20(28)30-5)26(4)22-14(2)16(15-8-9-31-12-15)10-17(22)32-24(26)23(29)21(13)25/h6,8-9,12,16-18,21,23-24,29H,7,10-11H2,1-5H3/t16-,17-,18-,21-,23-,24-,25+,26-/m1/s1
4.3 InChlKey
KUCNSNKUGFEHJF-LITAZIQHSA-N
4.4 Canonical SMILES
CC1=CCC(=O)C2(C1C(C3C(C2CC(=O)OC)(C4=C(C(CC4O3)C5=COC=C5)C)C)O)C
4.5 lsomeric SMILES
CC1=CCC(=O)[C@]2([C@H]1[C@H]([C@@H]3[C@]([C@@H]2CC(=O)OC)(C4=C([C@@H](C[C@H]4O3)C5=COC=C5)C)C)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
