3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
2.9071 -0.3373 1.7662 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5485 1.9542 2.1017 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5681 -0.3100 1.8165 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1511 -1.3461 -2.4893 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1354 -2.3662 -1.2753 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9949 3.5969 1.8225 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9223 -0.9049 -1.3661 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7305 -2.9578 1.2078 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7993 -0.7525 0.8114 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3370 0.4957 -0.2853 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8244 -0.2178 -0.3308 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5197 0.0018 -1.2398 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6392 1.0956 -0.1218 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9458 2.4616 -0.1204 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2430 1.2809 -0.7162 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6265 2.5402 -0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7021 -0.7740 1.1162 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2004 0.9744 1.2893 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4176 -1.2561 -1.2629 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7145 1.5393 -1.1903 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0259 0.2347 -2.7091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7356 2.7461 1.3522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7727 -1.1818 -1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9013 3.5583 -0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7860 0.6158 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7507 -2.2722 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3974 -1.3914 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4516 -0.6018 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9094 1.7629 -2.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4286 -0.9040 1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1088 -2.8903 1.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0704 1.0171 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1658 0.2433 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3824 -2.3446 1.8256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2167 0.0550 2.4706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9108 -3.3651 -1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4669 1.1627 -0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3487 1.1824 0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8234 2.7196 -1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0636 3.4216 -0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2807 1.1427 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1232 -2.1916 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9543 2.5202 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8622 0.9392 -2.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2509 0.6161 -3.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3742 -0.6979 -3.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1646 3.3954 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8319 3.5861 -0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4422 4.5507 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2828 -2.2959 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9328 0.8293 -3.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1332 2.4109 -3.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8622 2.2673 -2.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5014 -0.8017 2.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7025 -2.1468 -2.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3670 -2.8484 2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0658 -3.9417 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8998 -2.4131 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3627 1.9352 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4388 -2.5684 2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5345 -3.0736 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1954 -2.5145 2.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2176 -0.0601 2.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9586 -0.1315 3.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3428 1.1044 2.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3533 -4.3048 -1.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0560 -3.0783 -2.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8753 -3.5137 -1.4510 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 17 1 0 0 0 0
3 54 1 0 0 0 0
4 19 1 0 0 0 0
4 55 1 0 0 0 0
5 23 1 0 0 0 0
5 36 1 0 0 0 0
6 22 2 0 0 0 0
7 23 2 0 0 0 0
8 26 2 0 0 0 0
9 30 1 0 0 0 0
9 33 1 0 0 0 0
10 33 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
12 21 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 20 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 26 1 0 0 0 0
18 41 1 0 0 0 0
19 27 1 0 0 0 0
19 42 1 0 0 0 0
20 25 1 0 0 0 0
20 29 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 28 1 0 0 0 0
25 32 2 0 0 0 0
26 31 1 0 0 0 0
27 28 2 0 0 0 0
27 50 1 0 0 0 0
28 30 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 34 1 0 0 0 0
30 35 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 33 1 0 0 0 0
32 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1S,2S,3R,11R,12S,14R,17R,19S,20R)-19-acetyl-3,19-dihydroxy-2,6,6,11,14-pentamethyl-8,15-dioxo-7,16,18-trioxapentacyclo[12.5.1.02,12.05,10.017,20]icosa-4,9-diene-1-carboxylate
4.2 InChl
InChI=1S/C26H32O10/c1-11-13-8-17(29)35-22(3,4)14(13)9-16(28)24(6)15(11)10-23(5)18-19(34-20(23)30)36-26(32,12(2)27)25(18,24)21(31)33-7/h8-9,11,15-16,18-19,28,32H,10H2,1-7H3/t11-,15-,16+,18+,19-,23+,24+,25-,26+/m0/s1
4.3 InChlKey
LJRLZFVDTCHLLV-XXMPUGQHSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]2C[C@@]3([C@H]4[C@@H](OC3=O)O[C@@]([C@]4([C@]2([C@@H](C=C5C1=CC(=O)OC5(C)C)O)C)C(=O)OC)(C(=O)C)O)C
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
