3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-2.3765 3.6932 0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1265 0.2391 -0.4547 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3792 2.9395 -1.3068 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4316 -0.5749 -0.0348 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9129 0.8683 -2.1318 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2882 -1.4818 0.1290 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6740 -3.1206 0.2150 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4287 -1.5207 1.8221 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0507 3.2515 0.5292 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8434 2.6594 -0.6183 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0508 4.2316 0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0438 2.5931 1.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4026 3.5636 -0.0164 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1253 1.1547 -0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8020 2.4601 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3430 0.5371 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9983 1.3176 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7391 -1.7526 -0.2241 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6870 -0.9772 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4208 -0.0029 0.7861 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7544 -2.1360 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2540 -0.9885 1.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0589 -0.8458 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7713 1.6345 -1.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5466 -2.9970 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9839 -1.9174 0.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5385 -4.0146 0.6371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2356 -3.1867 -1.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3789 -1.3143 0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3728 -1.8508 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3082 -2.4617 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5792 2.9584 -1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2164 4.8694 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1529 4.8941 1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0599 2.3737 2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5905 3.2403 2.6337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5044 1.6448 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1828 4.3331 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9308 2.5762 1.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3073 1.0252 -0.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8335 -1.1041 -1.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8444 0.2246 1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0200 -2.8617 -0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9436 -2.6145 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4331 -0.4308 1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5651 -1.6897 1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0122 -4.9481 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5245 -4.2808 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1010 -3.6767 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8168 -4.0881 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2377 -2.4452 -2.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4155 -1.2164 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3664 -1.8467 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0984 -2.8686 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3064 -3.1954 -0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1548 -2.9529 1.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2747 -1.9513 0.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 14 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 24 1 0 0 0 0
4 20 1 0 0 0 0
4 29 1 0 0 0 0
5 24 2 0 0 0 0
6 26 1 0 0 0 0
6 31 1 0 0 0 0
7 26 2 0 0 0 0
8 29 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 39 1 0 0 0 0
16 23 1 0 0 0 0
16 40 1 0 0 0 0
17 20 1 0 0 0 0
17 24 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
18 25 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 26 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S,4R,6S,10R,12R)-10-acetyloxy-4-methyl-8-oxo-12-prop-1-en-2-yl-3,7,17-trioxatetracyclo[12.2.1.16,9.02,4]octadeca-1(16),9(18),14-triene-15-carboxylate
4.2 InChl
InChI=1S/C23H26O8/c1-11(2)13-6-17(28-12(3)24)15-8-14(29-22(15)26)10-23(4)20(31-23)19-9-16(21(25)27-5)18(7-13)30-19/h8-9,13-14,17,20H,1,6-7,10H2,2-5H3/t13-,14-,17-,20-,23-/m1/s1
4.3 InChlKey
WJKBXPONHMNWTM-ODLNTGJHSA-N
4.4 Canonical SMILES
CC(=C)[C@@H]1C[C@H](C2=C[C@H](C[C@@]3([C@H](O3)C4=CC(=C(C1)O4)C(=O)OC)C)OC2=O)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
