3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-0.9792 -3.5207 -0.2256 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0853 -0.7263 -1.9494 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7041 0.4528 0.9100 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2128 -1.9187 -2.5383 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7850 3.7586 -0.9591 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0719 2.3617 0.3416 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0620 -2.5826 0.8646 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2727 -3.0834 0.3080 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8339 -1.3345 0.4722 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1914 -2.1738 -0.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5582 -0.1537 1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8837 -0.5984 -0.7620 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3186 -1.5918 0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3068 -1.6313 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8092 0.8675 -0.2321 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6001 0.8100 0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0756 -1.6211 -1.7293 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3964 1.2762 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7279 1.9824 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9700 -2.0046 1.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5681 2.2850 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7626 1.0864 0.9066 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0166 -1.4594 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2026 0.7669 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9560 2.6766 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3503 1.5412 2.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9423 4.5350 -1.2866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3303 -2.9617 1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7904 -3.8213 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5083 -1.0426 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4729 0.3906 1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1465 -0.5209 2.3921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9052 -0.8715 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6848 -1.8344 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1318 1.5178 -1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6139 -2.9876 2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7849 -1.2862 2.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0579 -2.0818 1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8532 3.0893 -1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5383 -1.1600 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0846 -1.6475 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8577 1.1543 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5281 1.2225 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3654 -0.3135 0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0687 1.6848 2.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3288 1.7964 2.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6771 3.9134 -1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3743 4.9667 -0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6323 5.3459 -1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 16 1 0 0 0 0
3 18 1 0 0 0 0
4 17 2 0 0 0 0
5 25 1 0 0 0 0
5 27 1 0 0 0 0
6 25 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
10 14 2 0 0 0 0
10 17 1 0 0 0 0
11 16 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
13 20 1 0 0 0 0
13 23 2 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 22 1 0 0 0 0
15 35 1 0 0 0 0
16 19 2 0 0 0 0
18 21 2 0 0 0 0
19 21 1 0 0 0 0
19 25 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
22 24 1 0 0 0 0
22 26 2 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 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
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S,4R,5R,11S,12R)-14-oxo-5,11-bis(prop-1-en-2-yl)-3,13,16-trioxatetracyclo[10.2.1.17,10.02,4]hexadeca-1(15),7,9-triene-8-carboxylate
4.2 InChl
InChI=1S/C21H22O6/c1-9(2)11-6-14-12(20(22)24-5)7-15(25-14)17(10(3)4)16-8-13(21(23)26-16)19-18(11)27-19/h7-8,11,16-19H,1,3,6H2,2,4-5H3/t11-,16-,17-,18-,19+/m1/s1
4.3 InChlKey
HGJODUIUVPXWLZ-ZEAHVMKUSA-N
4.4 Canonical SMILES
CC(=C)[C@H]1CC2=C(C=C(O2)[C@H]([C@H]3C=C([C@H]4[C@@H]1O4)C(=O)O3)C(=C)C)C(=O)OC
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
