3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 78 0 1 0 0 0 0 0999 V2000
-3.8039 -0.6206 -1.3325 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9605 -1.9984 1.8065 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9941 2.2506 1.2807 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6205 1.0137 -1.4172 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2983 2.9209 -1.4105 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0788 -2.7306 -0.7411 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9406 -2.8986 -1.6916 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1079 -1.1710 1.6038 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3966 2.8354 3.0208 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4323 2.7200 0.1286 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0613 -1.7547 1.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4031 -1.1231 0.5978 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7584 -0.5684 -1.8008 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0505 -0.6730 1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8441 0.0375 1.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4310 -0.7668 -0.9276 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4952 -1.0431 0.8560 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7200 0.9964 1.9165 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2021 0.8861 -1.4631 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3392 -0.5816 -2.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2845 0.5707 1.6244 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5187 0.5808 -2.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7957 -1.5365 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7905 -3.0427 0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2589 -2.2668 2.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6147 1.9034 -2.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0795 1.9346 -2.3712 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6964 0.4747 -1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7254 -1.1839 -2.8526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7121 1.6551 1.9812 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4275 -1.7760 -1.6863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2951 -1.9477 2.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8527 3.0708 1.9503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1017 1.9754 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8410 -1.4724 -2.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6382 -3.0020 3.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0439 4.3375 1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5993 1.9944 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1824 -1.8886 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6875 0.5693 1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2605 -0.3975 2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0253 -1.6028 -1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1302 -0.1674 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7699 1.1262 3.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7940 1.1567 -0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1379 -1.5480 -2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4262 -0.5021 -3.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9289 1.6375 -3.4688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0324 2.9004 -2.2662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6665 -3.7030 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5468 -2.8605 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0376 -3.6188 0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3822 -2.8282 2.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1230 -2.9383 2.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4149 -1.4602 3.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3226 2.2521 -3.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2284 1.3971 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3596 -2.1530 -3.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7227 -1.3531 -2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8371 -0.5329 -3.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7807 2.3929 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7106 1.2855 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3838 2.1813 2.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0192 3.7819 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3754 -1.0310 -1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3452 -2.4007 -2.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8493 -0.7954 -2.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0825 -2.8252 4.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4076 -3.9905 2.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7081 -2.9570 3.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4704 4.1090 0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7355 4.9927 1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0866 4.8538 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9297 2.2266 -1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9773 2.7674 0.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9932 1.0272 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 31 1 0 0 0 0
2 17 1 0 0 0 0
2 32 1 0 0 0 0
3 18 1 0 0 0 0
3 33 1 0 0 0 0
4 19 1 0 0 0 0
4 34 1 0 0 0 0
5 27 1 0 0 0 0
5 64 1 0 0 0 0
6 23 2 0 0 0 0
7 31 2 0 0 0 0
8 32 2 0 0 0 0
9 33 2 0 0 0 0
10 34 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 23 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
14 21 2 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 28 1 0 0 0 0
16 42 1 0 0 0 0
17 23 1 0 0 0 0
17 43 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
19 26 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 30 1 0 0 0 0
22 27 1 0 0 0 0
22 28 2 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 35 1 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
34 38 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 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 74 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1E,3S,4R,6S,9R,11S,12S,14S)-3,9,12-triacetyloxy-14-hydroxy-7,11,16,16-tetramethyl-10-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate
4.2 InChl
InChI=1S/C28H38O10/c1-13-21(35-14(2)29)10-19-22(36-15(3)30)9-18-12-28(8,23(11-20(18)33)37-16(4)31)26(34)25(38-17(5)32)24(13)27(19,6)7/h9,19-23,25,33H,10-12H2,1-8H3/b18-9+/t19-,20-,21-,22-,23-,25+,28-/m0/s1
4.3 InChlKey
MLYDZECFCXRQOK-IANSKHESSA-N
4.4 Canonical SMILES
CC1=C2C(C(=O)C3(CC(=CC(C(C2(C)C)CC1OC(=O)C)OC(=O)C)C(CC3OC(=O)C)O)C)OC(=O)C
4.5 lsomeric SMILES
CC1=C2[C@H](C(=O)[C@]3(C/C(=C\[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)/[C@H](C[C@@H]3OC(=O)C)O)C)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
