3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-4.0664 1.8460 -0.2161 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6250 -2.4441 -0.1046 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2863 -0.9395 2.5868 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6856 0.2618 0.0798 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2049 1.8734 -1.7942 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3969 -4.1212 -1.0948 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5039 1.4661 0.8175 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2396 0.6742 -0.2578 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6883 2.0212 0.1315 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4357 -0.3446 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3217 -1.4056 0.8491 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9062 -0.9462 0.4748 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8156 2.7503 -0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1578 0.1566 -1.6490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2369 -0.0867 1.5651 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3516 -2.2839 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8690 0.8804 1.0689 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3798 2.2440 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3148 2.1886 0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4726 -3.0919 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8693 -2.8132 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4429 3.3521 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9903 0.6493 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7129 -0.0766 -1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2169 0.0745 -2.4297 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7481 -0.8422 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2489 -1.0429 0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4791 2.2494 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4092 -0.8312 0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4668 0.1551 1.7944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3420 -1.8824 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9132 -0.3703 -0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8186 3.8219 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1729 2.6608 -1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5670 0.8739 -2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7574 -0.7523 -1.7685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1419 -0.0638 -1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0043 0.5144 2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4881 1.0968 1.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6021 -0.3738 3.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6963 -2.2560 0.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0802 -3.8282 -0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9460 3.3989 2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0635 4.2868 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2079 -0.3378 -2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1909 1.1322 -2.7105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8648 -0.4459 -3.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2980 -1.3842 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1812 -0.4892 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4610 -2.1062 0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5386 -0.7496 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 40 1 0 0 0 0
4 17 1 0 0 0 0
4 23 1 0 0 0 0
5 18 2 0 0 0 0
6 20 2 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 20 1 0 0 0 0
16 21 2 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
19 22 2 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,3R,5R,9S,10R,11R)-10-hydroxy-3-methyl-8,12-dimethylidene-7,13-dioxo-4,14-dioxatricyclo[9.3.0.03,5]tetradecan-9-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C20H24O7/c1-6-9(2)18(23)26-17-10(3)12(21)7-14-20(5,27-14)8-13-15(16(17)22)11(4)19(24)25-13/h6,13-17,22H,3-4,7-8H2,1-2,5H3/b9-6-/t13-,14-,15+,16-,17+,20-/m1/s1
4.3 InChlKey
NHWGDYFJTDTLPV-QEPCLUONSA-N
4.4 Canonical SMILES
C/C=C(/C)\C(=O)O[C@@H]1[C@@H]([C@@H]2[C@@H](C[C@@]3([C@H](O3)CC(=O)C1=C)C)OC(=O)C2=C)O
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
