3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 1 0 0 0 0 0999 V2000
0.0182 0.9251 -0.8897 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0854 -1.3624 0.8643 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6942 2.7475 0.2391 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3035 -2.8407 -0.8975 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1638 0.6289 -0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3596 -1.4568 0.5048 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2344 -0.5287 0.0592 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6788 0.6262 0.9067 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9137 -1.2985 -0.1885 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7541 -0.0827 1.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3827 -1.4103 1.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0660 -0.5135 -1.1000 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0553 -0.0990 -1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7549 1.4393 1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7738 1.5345 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4332 0.4896 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1905 -0.7754 -2.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6960 2.2623 0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5079 -0.8983 -0.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4207 1.8790 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5432 -2.4848 0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3417 2.8611 -0.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4576 -0.0360 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4105 -3.2506 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8397 -0.4235 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8485 0.3779 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7497 1.8351 0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1863 -0.2809 0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5058 0.1355 0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0320 -2.3162 -0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1445 0.5048 2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2596 -0.2792 2.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8954 -2.2304 1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6834 -1.6298 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5168 0.6718 -1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1951 -0.9045 -1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3545 0.7901 2.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2457 2.1346 2.3345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9860 0.5231 -1.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0237 -0.1689 -0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1459 -0.3779 -2.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5630 -0.2745 -3.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1645 -1.8458 -2.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8031 3.2907 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7666 -1.9415 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3735 2.4955 -0.8917 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3255 3.8474 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0494 2.9942 -1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2189 1.0054 -0.3120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2667 -2.6389 1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7813 -4.1536 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8275 -3.5466 2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0500 -1.4706 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1225 2.4504 -0.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7299 2.1535 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3477 2.0539 1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6559 -0.6607 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1840 0.9607 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7237 -0.2242 1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 7 1 0 0 0 0
2 21 1 0 0 0 0
3 15 2 0 0 0 0
4 21 2 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 28 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 17 1 0 0 0 0
12 19 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 18 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
16 20 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 2 0 0 0 0
18 44 1 0 0 0 0
19 23 2 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 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 26 2 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
27 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2E,4E)-5-[(1R,7S,8S,9R)-7-acetyloxy-4,9-dimethyl-11-oxo-10-oxatricyclo[6.3.2.01,7]tridec-3-en-9-yl]-2-methylpenta-2,4-dienoate
4.2 InChl
InChI=1S/C23H30O6/c1-15-8-12-22-13-10-18(23(22,14-9-15)28-17(3)24)21(4,29-20(22)26)11-6-7-16(2)19(25)27-5/h6-8,11,18H,9-10,12-14H2,1-5H3/b11-6+,16-7+/t18-,21+,22+,23-/m0/s1
4.3 InChlKey
BLWMRHVRTCANOX-CNKWFCIJSA-N
4.4 Canonical SMILES
CC1=CCC23CCC(C2(CC1)OC(=O)C)C(OC3=O)(C)C=CC=C(C)C(=O)OC
4.5 lsomeric SMILES
CC1=CC[C@]23CC[C@H]([C@]2(CC1)OC(=O)C)[C@@](OC3=O)(C)/C=C/C=C(\C)/C(=O)OC
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
