3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 71 0 1 0 0 0 0 0999 V2000
-2.0260 2.1228 1.1804 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9906 1.2966 -0.7244 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8185 2.8327 -0.7841 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0887 -0.9272 -0.6781 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1236 -3.0935 0.9362 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6042 3.3546 -1.6011 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8772 -2.7014 0.3831 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6981 -1.7002 -2.7760 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2704 1.2090 0.3279 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2294 1.1023 0.8455 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0536 -0.0885 0.0407 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8031 -0.3559 0.5902 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9399 2.4886 -0.1834 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3781 -0.5904 0.8794 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6332 -1.1228 1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1412 -1.4547 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1326 0.5173 0.0174 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1842 2.0413 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5931 0.2294 0.1857 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2545 1.5089 2.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6634 1.9296 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7810 -0.5801 -1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9029 -2.0131 0.4350 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2408 2.4266 -0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6829 0.3810 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6867 -0.4967 2.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5466 -0.9371 -0.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0660 -2.1866 -1.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2175 1.3928 -1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4734 0.5813 1.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3334 -1.5579 -1.6138 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0905 -1.3802 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0555 -1.7731 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8931 -2.4554 -0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7665 -0.4692 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3601 3.3756 -0.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1854 -2.0615 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9097 -0.7476 2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1272 -1.7644 2.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0239 -2.3387 0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7426 0.3851 -1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8092 0.6000 1.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3695 0.8477 2.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1122 2.5338 2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2467 1.5283 2.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1638 2.6923 -0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8551 2.1969 1.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2717 0.0580 -2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1539 -1.5999 -1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7302 -0.5828 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8871 -2.1727 0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0030 0.4985 2.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5039 -1.1612 2.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8329 -0.7927 3.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2055 -1.7905 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1293 -3.2559 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2516 1.1547 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2039 2.4211 -0.8299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6345 1.3504 -2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5513 0.5988 0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3293 -0.2509 1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2128 1.5173 1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5828 -3.9224 0.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9228 -0.9720 -2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9377 -1.8377 2.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5096 -3.1177 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 18 2 0 0 0 0
4 25 1 0 0 0 0
4 31 1 0 0 0 0
5 23 1 0 0 0 0
5 63 1 0 0 0 0
6 24 2 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 31 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
13 24 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 23 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 37 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 21 1 0 0 0 0
17 25 1 0 0 0 0
17 41 1 0 0 0 0
18 21 1 0 0 0 0
19 27 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 28 1 0 0 0 0
23 51 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 32 1 0 0 0 0
27 33 2 0 0 0 0
28 31 1 0 0 0 0
28 55 1 0 0 0 0
28 56 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
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
32 34 2 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
34 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4S,7S,8S,11R,12R,13S,18R)-7-(furan-3-yl)-13-hydroxy-1,8,12,17,17-pentamethyl-3,6,16-trioxapentacyclo[9.9.0.02,4.02,8.012,18]icosane-5,15,20-trione
4.2 InChl
InChI=1S/C26H32O8/c1-22(2)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)33-22)6-8-23(3)19(13-7-9-31-12-13)32-21(30)20-26(23,25)34-20/h7,9,12,14-16,19-20,27H,6,8,10-11H2,1-5H3/t14-,15+,16+,19+,20-,23+,24-,25+,26-/m1/s1
4.3 InChlKey
HWAJASVMTDEFJN-NEFLTLJKSA-N
4.4 Canonical SMILES
CC1(C2CC(=O)C3(C(C2(C(CC(=O)O1)O)C)CCC4(C35C(O5)C(=O)OC4C6=COC=C6)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]4([C@@H](CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=COC=C6)C)C(OC(=O)C[C@@H]4O)(C)C)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
