3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 75 0 1 0 0 0 0 0999 V2000
0.3688 -0.8637 1.1588 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1420 -3.0902 -1.6152 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0721 -2.9574 -1.2649 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6220 -0.9741 1.0888 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6054 -0.0184 3.0805 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7962 2.0613 -1.9301 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6037 -2.9590 2.1423 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5022 3.2035 0.2263 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6670 3.5987 0.9162 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8829 3.1693 -0.3084 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2864 -0.6133 -1.2414 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1721 -1.9239 -0.8555 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5856 -1.9082 -0.4469 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2423 -2.3127 0.1742 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8479 -0.8843 -1.7903 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0169 -1.4519 0.0013 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4180 0.5218 -0.1560 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0071 -0.1862 1.1078 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8337 -1.5765 1.4446 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6096 -1.4913 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9304 -0.3802 -0.6619 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0254 0.3545 -2.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8175 -0.5627 1.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0480 0.7847 -1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2605 -0.4250 -2.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8863 -2.6079 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1816 1.7730 -0.5993 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0349 0.5996 1.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8990 0.1171 0.4590 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7356 -0.9521 -1.8558 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0792 -2.1844 1.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8433 2.9531 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9165 1.1730 0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2081 0.9519 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7664 2.5377 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7553 2.1973 -0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0524 4.3269 0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2321 -3.3940 0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0045 -1.4009 -2.7513 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4055 0.8394 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6314 -2.2993 2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7346 -2.2533 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5927 -1.3358 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6589 1.2087 -2.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4859 0.1315 -3.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6692 1.5441 -1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5862 1.2974 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2666 -0.1393 -2.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3835 -1.3617 -2.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8929 0.2715 -3.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2770 -3.2154 -0.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2922 -3.2687 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2643 1.6184 -0.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3994 -0.0121 2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9156 0.8762 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6051 1.4973 2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6979 -2.8311 -2.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2905 -3.7084 -0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3143 0.5742 1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4782 -1.6914 -1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2786 -0.1571 -2.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0996 -1.4268 -2.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3445 2.8016 -2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6859 0.0061 -0.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9691 3.1839 0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7036 2.5432 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0304 4.4105 0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2721 4.1748 2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5212 5.2454 0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 19 1 0 0 0 0
2 12 1 0 0 0 0
2 57 1 0 0 0 0
3 13 1 0 0 0 0
3 58 1 0 0 0 0
4 29 1 0 0 0 0
4 31 1 0 0 0 0
5 23 2 0 0 0 0
6 27 1 0 0 0 0
6 63 1 0 0 0 0
7 31 2 0 0 0 0
8 32 1 0 0 0 0
8 37 1 0 0 0 0
9 32 2 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 20 1 0 0 0 0
14 19 1 0 0 0 0
14 38 1 0 0 0 0
15 22 1 0 0 0 0
15 39 1 0 0 0 0
16 21 1 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
17 27 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
18 28 1 0 0 0 0
19 23 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 24 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 31 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 32 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 33 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
33 34 1 0 0 0 0
33 35 2 0 0 0 0
34 36 2 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-2-[(1S,2S,3S,4R,7S,8S,12R,14R,16R,17R,18S)-8-(furan-3-yl)-1,3-dihydroxy-7,16,18-trimethyl-10,15-dioxo-9,13-dioxahexacyclo[14.2.1.02,14.03,12.04,18.07,12]nonadecan-17-yl]-2-hydroxyacetate
4.2 InChl
InChI=1S/C27H32O10/c1-22-11-25(32)18-16(19(22)30)37-26-9-14(28)36-20(12-6-8-35-10-12)23(26,2)7-5-13(27(18,26)33)24(25,3)17(22)15(29)21(31)34-4/h6,8,10,13,15-18,20,29,32-33H,5,7,9,11H2,1-4H3/t13-,15+,16-,17+,18+,20+,22-,23+,24-,25+,26-,27+/m1/s1
4.3 InChlKey
HOUJKWFMLMSPNW-DUHTYQCCSA-N
4.4 Canonical SMILES
CC12CCC3C4(C(C5(CC4(C6C3(C1(CC(=O)OC2C7=COC=C7)OC6C5=O)O)O)C)C(C(=O)OC)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]4([C@H]([C@]5(C[C@@]4([C@H]6[C@@]3([C@]1(CC(=O)O[C@H]2C7=COC=C7)O[C@H]6C5=O)O)O)C)[C@@H](C(=O)OC)O)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
