3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 89 0 1 0 0 0 0 0999 V2000
-4.3850 1.4235 -0.5228 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3921 -1.1773 2.3891 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0087 0.0255 0.8839 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8808 1.3855 -1.5657 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5581 -2.4046 1.6688 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8553 -0.7392 -1.8758 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3218 -0.8532 0.0069 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6317 1.7396 0.7386 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6230 -0.0442 0.3201 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0241 -2.5959 0.3426 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6560 0.4477 -1.8616 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8763 0.5272 0.6878 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0628 1.3803 0.1453 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4239 1.3803 1.0103 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2997 0.5185 -0.2540 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7758 -0.4766 0.8372 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7602 2.3786 -0.1565 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6297 2.2989 -1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3932 -0.3142 1.8785 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6459 -1.4914 0.0356 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4547 3.1804 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0929 -0.3643 -1.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6469 0.4298 1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5606 -1.1915 1.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4742 1.7043 -1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8615 -1.6698 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9227 0.9034 0.5760 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6996 0.8882 -0.9285 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2182 2.2197 2.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5430 0.1730 2.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0568 -1.0631 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2324 0.4531 0.2522 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0190 0.5495 -1.2740 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1797 -1.4569 0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4778 -0.3153 -1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3272 -0.5742 0.6038 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1524 -1.8877 -0.1652 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9583 -1.6217 -1.6650 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.9265 -0.1759 -1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6693 -2.9000 -2.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6220 -0.6898 1.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5806 -0.1717 -0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3941 2.0481 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4673 3.1293 0.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4551 2.9578 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3772 1.7105 -1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7305 0.3170 2.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7037 -2.4661 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1794 3.8081 -1.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7685 3.8746 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4573 0.1258 -2.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0406 -0.6124 -1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4431 -0.5773 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8388 0.2943 2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7771 1.0282 -1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7570 2.4634 -2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4721 -1.9511 -2.1353 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1332 -2.4820 -1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1891 1.9023 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5460 -0.1417 -1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6599 2.8684 2.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0876 2.8595 2.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0953 1.5860 3.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8659 -0.5852 2.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9174 0.8869 2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4279 0.7264 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2263 1.8568 -1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1426 -1.7980 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8774 1.0421 -1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3234 -2.5411 0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0882 -1.0749 1.6433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9276 0.1122 -2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2467 -0.7699 1.6829 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0138 -2.5507 -0.0458 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8599 -1.1573 -2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1345 1.6083 1.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7170 -3.3492 -2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4675 -3.6363 -2.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5789 -2.6764 -3.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1905 -2.7767 1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5739 -0.1887 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4136 -0.5969 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7405 -1.7406 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 67 1 0 0 0 0
2 19 1 0 0 0 0
2 68 1 0 0 0 0
3 27 1 0 0 0 0
3 32 1 0 0 0 0
4 28 1 0 0 0 0
4 33 1 0 0 0 0
5 24 2 0 0 0 0
6 33 1 0 0 0 0
6 38 1 0 0 0 0
7 34 1 0 0 0 0
7 39 1 0 0 0 0
8 32 1 0 0 0 0
8 76 1 0 0 0 0
9 36 1 0 0 0 0
9 41 1 0 0 0 0
10 37 1 0 0 0 0
10 80 1 0 0 0 0
11 39 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 43 1 0 0 0 0
14 17 1 0 0 0 0
14 23 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 22 1 0 0 0 0
16 20 1 0 0 0 0
16 24 1 0 0 0 0
16 30 1 0 0 0 0
17 21 1 0 0 0 0
17 25 1 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 24 1 0 0 0 0
19 47 1 0 0 0 0
20 26 1 0 0 0 0
20 31 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 27 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
25 28 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 28 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 34 1 0 0 0 0
31 35 2 0 0 0 0
32 33 1 0 0 0 0
32 36 1 0 0 0 0
33 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
35 39 1 0 0 0 0
35 72 1 0 0 0 0
36 37 1 0 0 0 0
36 73 1 0 0 0 0
37 38 1 0 0 0 0
37 74 1 0 0 0 0
38 40 1 0 0 0 0
38 75 1 0 0 0 0
40 77 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
41 81 1 0 0 0 0
41 82 1 0 0 0 0
41 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3R,5S,7R,8S,9R,10S,12R,14S,15S,16S,18R,19R,22S,23R)-8,10,16,22-tetrahydroxy-9-methoxy-7,14,18-trimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-17-one
4.2 InChl
InChI=1S/C30H42O11/c1-13-22(32)25(37-4)30(36)26(39-13)40-18-10-15-5-6-17-21(27(15,2)11-19(18)41-30)23(33)24(34)28(3)16(7-8-29(17,28)35)14-9-20(31)38-12-14/h9,13,15-19,21-23,25-26,32-33,35-36H,5-8,10-12H2,1-4H3/t13-,15-,16-,17-,18-,19-,21-,22+,23+,25-,26+,27+,28+,29+,30+/m1/s1
4.3 InChlKey
FPPKVEQIVDGMEF-MTQZXRIFSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]([C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C)[C@@H](C(=O)[C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O)OC)O
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
