3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
-0.3967 0.7567 -1.2204 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2004 0.6642 0.0949 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0252 1.5539 0.4433 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2666 -1.1011 -1.8458 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7052 -1.3584 0.7397 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8875 -3.4111 0.2288 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1076 1.2175 2.1370 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0509 2.5745 2.2336 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0348 -1.1618 -1.1392 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5303 -4.9779 -1.3384 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6518 1.1431 0.9791 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0496 3.4839 0.5022 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8370 -0.1370 -0.1165 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4482 -0.3297 0.7999 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8952 0.6935 0.6467 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2918 2.0836 0.4909 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3338 -1.4551 -0.8024 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9889 1.0716 1.2956 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9032 2.0904 -1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5454 -1.0710 -0.0410 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0941 2.1647 1.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1767 -2.1617 -1.5483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0906 -2.3697 -0.7175 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1553 -1.1098 2.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1005 -2.4462 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1242 3.1559 -1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0946 2.3102 -1.9596 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2228 0.9462 0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9939 2.2934 1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8874 -1.3711 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1466 -4.6813 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5319 0.8834 0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0088 2.7327 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0104 -1.6850 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8826 -5.6627 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8568 0.5998 -1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1131 2.5193 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1313 -7.0983 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2666 0.6913 -1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7029 1.0242 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2938 3.1818 -1.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8268 3.7528 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9621 0.3738 1.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0041 2.8852 0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4368 0.9121 2.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8220 -0.3931 -0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3510 3.1647 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5005 2.0750 2.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0862 -1.5680 -2.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5346 -3.1216 -1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8941 -2.6710 -1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0785 -1.2673 2.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2636 -2.0974 1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5200 -0.5703 2.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8518 -1.9334 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4757 -3.0398 0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6586 -3.1634 -0.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4677 2.9915 -2.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0227 3.1620 -0.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3087 4.1605 -1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7398 2.4430 -2.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6675 3.2018 -1.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7712 1.4572 -2.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5060 -1.9077 -2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0690 -0.9161 1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8553 -2.6708 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9544 -1.6962 0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5400 -5.4148 1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1603 -5.5543 1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1707 0.3556 -1.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4288 1.9574 -1.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4841 -7.3755 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1697 -7.2395 0.1560 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9304 -7.7841 1.3023 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8872 0.5340 -2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6770 1.2029 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7048 3.2360 -2.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7063 4.3494 -0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 15 1 0 0 0 0
2 28 1 0 0 0 0
3 18 1 0 0 0 0
3 29 1 0 0 0 0
4 17 1 0 0 0 0
4 64 1 0 0 0 0
5 20 1 0 0 0 0
5 30 1 0 0 0 0
6 23 1 0 0 0 0
6 31 1 0 0 0 0
7 28 2 0 0 0 0
8 29 2 0 0 0 0
9 30 2 0 0 0 0
10 31 2 0 0 0 0
11 32 1 0 0 0 0
11 40 1 0 0 0 0
12 33 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
16 44 1 0 0 0 0
17 22 1 0 0 0 0
17 25 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
19 26 1 0 0 0 0
19 27 1 0 0 0 0
20 23 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 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
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 32 1 0 0 0 0
29 33 1 0 0 0 0
30 34 1 0 0 0 0
31 35 1 0 0 0 0
32 36 2 0 0 0 0
33 37 2 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
35 38 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 39 1 0 0 0 0
36 70 1 0 0 0 0
37 41 1 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
38 74 1 0 0 0 0
39 40 2 0 0 0 0
39 75 1 0 0 0 0
40 76 1 0 0 0 0
41 42 2 0 0 0 0
41 77 1 0 0 0 0
42 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,4S,5R,6R,7S,9R,12R)-5-acetyloxy-12-(furan-2-carbonyloxy)-2-hydroxy-2,6,10,10-tetramethyl-4-propanoyloxy-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] furan-2-carboxylate
4.2 InChl
InChI=1S/C30H36O12/c1-7-22(32)39-20-15-28(5,35)30-23(41-26(34)19-11-9-13-37-19)17(27(3,4)42-30)14-21(29(30,6)24(20)38-16(2)31)40-25(33)18-10-8-12-36-18/h8-13,17,20-21,23-24,35H,7,14-15H2,1-6H3/t17-,20+,21+,23-,24+,28+,29-,30+/m1/s1
4.3 InChlKey
XXIMVKNQGCRFJD-ZUWKYWKXSA-N
4.4 Canonical SMILES
CCC(=O)O[C@H]1C[C@]([C@@]23[C@@H]([C@@H](C[C@@H]([C@@]2([C@H]1OC(=O)C)C)OC(=O)C4=CC=CO4)C(O3)(C)C)OC(=O)C5=CC=CO5)(C)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
