3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-1.1132 2.7487 0.7191 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6629 -0.9887 -0.4079 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2653 -1.9690 -0.9313 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6635 -2.3215 1.1450 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9987 -3.5323 1.4662 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1486 3.9415 2.3623 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4323 -2.2401 1.5203 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1807 1.4040 -0.9509 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0045 0.0093 -0.2685 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3677 -0.7153 -0.5647 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5300 0.2848 -0.2119 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4528 2.1108 -0.3826 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0320 2.3082 -0.6579 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3801 1.6304 -0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7272 1.2448 -0.6004 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9309 -0.3715 -0.3837 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2734 -0.8233 -0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5702 -0.1692 -0.0217 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3455 1.2967 -2.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5631 -1.9076 0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2747 2.5232 1.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4814 -1.2429 -2.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0501 -1.5575 0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9347 -2.5783 0.4179 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0377 3.1699 1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9963 1.9171 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0923 0.5940 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9915 -1.9943 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1558 -2.7719 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0131 0.1725 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4403 0.5178 0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5940 3.0453 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9746 3.2245 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5267 1.4996 -2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1667 2.3159 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8930 1.1490 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0434 -0.7427 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5228 -0.1011 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5934 1.1034 -3.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0452 0.5088 -2.7861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7231 2.2387 -2.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0547 3.2497 1.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3843 1.6743 1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9229 -0.5096 -2.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1085 -2.1341 -2.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5154 -1.5257 -2.4382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0169 -2.0611 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0498 -1.1906 1.6247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0682 -3.1275 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0108 1.9407 1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0783 2.9449 -0.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8910 1.3774 -0.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9872 1.0927 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0496 0.0610 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1534 1.3598 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3425 -4.2235 1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0212 -2.1137 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4120 -3.5706 0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8900 -3.2228 -1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 25 1 0 0 0 0
2 18 1 0 0 0 0
2 28 1 0 0 0 0
3 17 2 0 0 0 0
4 20 2 0 0 0 0
5 24 1 0 0 0 0
5 56 1 0 0 0 0
6 25 2 0 0 0 0
7 28 2 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 19 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 20 1 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 21 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 18 1 0 0 0 0
15 26 1 0 0 0 0
15 36 1 0 0 0 0
16 23 1 0 0 0 0
16 27 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,4S,6R,7S,9R,13S,14R,15S,17S)-4-hydroxy-2,6,14,17-tetramethyl-3,11,16-trioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadecan-15-yl] acetate
4.2 InChl
InChI=1S/C22H30O7/c1-9-6-14(24)20(27)22(5)12(9)7-15-21(4)13(8-16(25)29-15)10(2)18(28-11(3)23)17(26)19(21)22/h9-10,12-15,18-19,24H,6-8H2,1-5H3/t9-,10-,12+,13+,14+,15-,18+,19+,21-,22+/m1/s1
4.3 InChlKey
XLQVKFMTKLRTHY-WKIJOOPJSA-N
4.4 Canonical SMILES
CC1CC(C(=O)C2(C1CC3C4(C2C(=O)C(C(C4CC(=O)O3)C)OC(=O)C)C)C)O
4.5 lsomeric SMILES
C[C@@H]1C[C@@H](C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)[C@H]([C@@H]([C@@H]4CC(=O)O3)C)OC(=O)C)C)C)O
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
