3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 87 0 1 0 0 0 0 0999 V2000
-2.4201 -2.0986 0.7582 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5921 -1.9161 3.1002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8789 1.3278 0.9474 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9055 1.7442 -2.3118 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4310 -1.2619 -2.9161 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4188 -2.9281 4.0749 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9629 4.2051 -1.6515 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0189 -0.7195 0.4730 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7563 1.6218 3.0641 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4738 -3.8032 0.1526 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3593 -3.3609 -2.3630 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3248 -0.0535 -1.3079 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6110 -0.9961 1.1848 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6682 -1.6343 2.0858 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9035 0.3908 0.6404 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3652 0.5002 -0.8514 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2774 -1.4040 1.7698 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2712 0.2996 -2.0306 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1772 1.8570 -1.0781 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9138 -2.2575 3.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0621 -1.1322 2.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1228 -0.7312 -1.6972 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2283 3.0727 -1.1804 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4522 -2.5440 1.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6582 1.6170 -2.4760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0144 -0.2728 -3.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0861 -0.2014 -0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2748 2.1297 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0624 2.8320 -2.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4763 -2.5142 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0707 -1.2881 -0.4309 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9245 1.8702 2.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1122 -3.8121 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2090 2.8338 2.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2318 -2.5933 -3.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1082 -0.1289 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8583 -3.0022 -4.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0252 0.3900 0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3228 1.8841 0.8533 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0652 2.7460 1.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3999 4.2347 0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1626 5.0974 1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7762 0.7074 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0940 -0.3118 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3951 -0.5597 1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6913 -1.9196 2.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5236 -0.8289 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0769 -0.2799 2.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6114 -1.5262 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8465 3.3458 -0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1206 -3.5318 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1793 1.5660 -3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4659 -1.2456 -3.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3467 -0.3999 -4.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8040 0.3766 -3.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8079 0.4052 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6589 0.4860 -1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8922 1.2389 0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9603 2.9116 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8715 2.4604 0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5172 3.6995 -2.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5899 -1.6376 -1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5290 1.0027 -2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3646 4.9719 -1.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0455 -3.9310 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6374 -4.6845 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1570 2.2928 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1711 3.6021 1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1207 3.3216 3.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8626 -4.6392 -0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3942 -2.4551 -5.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9342 -2.8125 -4.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6981 -4.0725 -4.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5873 0.1868 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9545 -0.1882 0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7876 2.0840 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0523 2.1642 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5969 2.5385 1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3344 2.4875 0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8453 4.4526 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1421 4.5007 1.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7172 4.9322 2.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4231 6.1572 1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4074 4.8733 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 32 1 0 0 0 0
4 19 1 0 0 0 0
4 63 1 0 0 0 0
5 22 1 0 0 0 0
5 35 1 0 0 0 0
6 20 2 0 0 0 0
7 23 1 0 0 0 0
7 64 1 0 0 0 0
8 31 1 0 0 0 0
8 36 1 0 0 0 0
9 32 2 0 0 0 0
10 33 1 0 0 0 0
10 70 1 0 0 0 0
11 35 2 0 0 0 0
12 36 2 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 20 1 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 44 1 0 0 0 0
17 24 1 0 0 0 0
17 45 1 0 0 0 0
18 22 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
19 23 1 0 0 0 0
19 28 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 27 1 0 0 0 0
22 49 1 0 0 0 0
23 29 1 0 0 0 0
23 50 1 0 0 0 0
24 30 2 0 0 0 0
24 51 1 0 0 0 0
25 29 2 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 31 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
30 31 1 0 0 0 0
30 33 1 0 0 0 0
31 62 1 0 0 0 0
32 34 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
38 39 1 0 0 0 0
38 74 1 0 0 0 0
38 75 1 0 0 0 0
39 40 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
40 41 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
41 42 1 0 0 0 0
41 80 1 0 0 0 0
41 81 1 0 0 0 0
42 82 1 0 0 0 0
42 83 1 0 0 0 0
42 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,3S,4S,5R,8R,9S,11R,12Z,14S,17R)-2,9-diacetyloxy-4,5-dihydroxy-12-(hydroxymethyl)-4,8,17-trimethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadeca-6,12-dien-11-yl] hexanoate
4.2 InChl
InChI=1S/C30H42O12/c1-7-8-9-10-23(35)40-19-14-21(38-16(2)32)27(4)12-11-20(34)28(5,37)24(27)25(39-17(3)33)30-22(13-18(19)15-31)41-26(36)29(30,6)42-30/h11-13,19-22,24-25,31,34,37H,7-10,14-15H2,1-6H3/b18-13-/t19-,20-,21+,22+,24-,25+,27+,28-,29+,30+/m1/s1
4.3 InChlKey
HUMUAWPFCGNRGG-NVMZQODDSA-N
4.4 Canonical SMILES
CCCCCC(=O)O[C@@H]/1C[C@@H]([C@@]2(C=C[C@H]([C@@]([C@@H]2[C@@H]([C@@]34[C@H](/C=C1/CO)OC(=O)[C@@]3(O4)C)OC(=O)C)(C)O)O)C)OC(=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
