3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 58 0 1 0 0 0 0 0999 V2000
-1.1340 -3.5079 -0.9048 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2614 -0.1954 -0.7359 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1513 -3.9984 -3.1533 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9588 3.0906 -0.0129 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8842 2.0211 -0.7671 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6289 3.7416 -1.4703 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6661 1.4734 -0.0785 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9504 -1.1507 -0.9807 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1331 0.1162 -0.6369 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6829 -2.3918 -0.1195 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3673 0.7507 0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7318 -1.7630 -2.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4835 -2.3160 1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7988 1.0284 1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0168 -3.2125 -2.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9955 -2.2210 2.3934 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8848 -1.6259 3.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7189 -0.0941 3.4997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3592 0.6315 2.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6055 1.8534 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3298 -1.2108 -3.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4249 -2.4950 2.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1135 0.8447 -0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3933 0.3287 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5089 -1.1422 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3372 1.2538 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5788 3.9542 -0.8795 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7048 1.0182 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7841 5.2183 -1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0188 -0.8955 -0.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3619 0.8736 -1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3865 -2.5340 0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1499 0.1426 1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1461 1.7174 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5454 -2.1190 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6191 -2.0496 4.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9372 -1.8885 3.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1958 0.2792 4.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6628 0.1841 3.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4045 0.8856 2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6152 2.0417 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7110 1.3193 -0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2058 -1.7985 -4.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1150 -0.1502 -3.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9883 -3.0373 2.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4397 -3.1224 3.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9552 -1.5653 3.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4676 -1.4367 0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7348 -1.4594 1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3887 -1.7110 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1359 2.3014 0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8240 1.5994 1.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9214 -0.0264 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2840 5.8915 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7171 5.7138 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7873 4.9902 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5427 1.3502 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 9 1 0 0 0 0
2 23 1 0 0 0 0
3 15 2 0 0 0 0
4 20 1 0 0 0 0
4 27 1 0 0 0 0
5 23 2 0 0 0 0
6 27 2 0 0 0 0
7 28 1 0 0 0 0
7 57 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 21 2 0 0 0 0
13 16 2 0 0 0 0
13 35 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 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
22 47 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 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 28 1 0 0 0 0
26 51 1 0 0 0 0
27 29 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,4R,6E,10E,11aR)-6-(acetyloxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C22H28O7/c1-13-6-5-7-17(12-27-16(4)24)11-19(28-21(25)14(2)8-9-23)20-15(3)22(26)29-18(20)10-13/h7-8,10,18-20,23H,3,5-6,9,11-12H2,1-2,4H3/b13-10+,14-8+,17-7+/t18-,19-,20+/m1/s1
4.3 InChlKey
ZICYDDNYYSMLNV-YPFVXQNWSA-N
4.4 Canonical SMILES
CC1=CC2C(C(CC(=CCC1)COC(=O)C)OC(=O)C(=CCO)C)C(=C)C(=O)O2
4.5 lsomeric SMILES
C/C/1=C\[C@@H]2[C@@H]([C@@H](C/C(=C\CC1)/COC(=O)C)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O2
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
