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
-0.5000 1.9945 1.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0420 1.9220 0.0454 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7012 -0.6286 -1.6094 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0765 -0.5337 2.5908 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1674 -1.4292 0.8898 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3294 3.6270 -1.4866 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6577 -2.9406 0.0761 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0943 0.8380 0.3882 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7577 -0.4250 0.4940 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6799 1.8857 -0.3680 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5848 0.8064 0.6700 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2544 -0.5067 0.1874 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8890 -0.1835 -0.5898 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0227 1.3514 -0.7648 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0392 -1.6871 0.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7804 -0.5468 0.5479 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4465 -1.7215 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3172 2.0254 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5070 0.7078 -0.0245 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2956 -0.5890 1.9300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8093 2.0118 0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5067 -1.8180 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1783 -0.9105 -0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6676 0.6451 -1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9751 -0.5580 2.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6366 -1.8795 -1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3392 -0.6428 -2.0325 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6138 -1.8432 -1.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9582 -0.7470 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6146 3.0654 -0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7588 -2.5185 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6648 3.5505 0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6062 -2.3220 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2142 2.5884 -1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6798 0.8616 1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1738 -0.5191 -0.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4595 -0.5113 -1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2152 1.5509 -1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1448 -1.7502 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5073 -2.5906 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3998 -1.7560 1.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9114 -2.6557 0.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8910 2.9522 0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1657 2.0680 -1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5228 0.7524 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8909 0.2676 2.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4593 -0.6394 2.6385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8623 -1.5149 2.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2901 2.8690 -0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9448 2.1619 1.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0187 -2.7287 0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5203 -1.8619 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6953 0.7361 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2706 1.5036 -1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0728 -0.6112 2.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2070 -2.7784 -1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6461 -1.9823 -1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3403 -0.6735 -3.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0021 -1.9986 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8184 -0.0690 1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1165 -1.4471 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0935 -3.2224 -2.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4434 2.7914 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1204 4.4628 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2098 3.7784 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 14 1 0 0 0 0
2 30 1 0 0 0 0
3 27 1 0 0 0 0
3 61 1 0 0 0 0
4 25 2 0 0 0 0
5 29 1 0 0 0 0
5 33 1 0 0 0 0
6 30 2 0 0 0 0
7 33 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
10 14 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 35 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 23 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
16 22 1 0 0 0 0
16 25 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 24 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 49 1 0 0 0 0
21 50 1 0 0 0 0
22 26 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 28 1 0 0 0 0
23 29 2 0 0 0 0
24 27 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
28 31 2 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
31 62 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,4R,5R,6R,7R,10S,11R,14S,16R)-11-formyl-14-hydroxy-7-methyl-6-(6-oxopyran-3-yl)-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-5-yl] acetate
4.2 InChl
InChI=1S/C26H32O7/c1-14(28)32-22-21(15-3-6-20(30)31-12-15)24(2)9-8-18-19(26(24)23(22)33-26)5-4-16-11-17(29)7-10-25(16,18)13-27/h3,6,12-13,16-19,21-23,29H,4-5,7-11H2,1-2H3/t16-,17+,18+,19-,21+,22-,23-,24-,25-,26-/m1/s1
4.3 InChlKey
FRUGXBQKMCOIBP-CDIOGTMDSA-N
4.4 Canonical SMILES
CC(=O)OC1C(C2(CCC3C(C24C1O4)CCC5C3(CCC(C5)O)C=O)C)C6=COC(=O)C=C6
4.5 lsomeric SMILES
CC(=O)O[C@@H]1[C@@H]([C@]2(CC[C@H]3[C@H]([C@@]24[C@@H]1O4)CC[C@H]5[C@@]3(CC[C@@H](C5)O)C=O)C)C6=COC(=O)C=C6
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
