3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
100104 0 1 0 0 0 0 0999 V2000
-2.2264 0.9738 2.5418 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5177 -0.0199 -0.0143 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8757 -2.2231 1.2801 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5123 -1.7398 -2.3061 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5739 -1.6963 0.6587 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4266 2.3970 -1.9024 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0823 -0.5960 1.9430 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2502 1.4856 -3.8069 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2381 -0.0631 -0.9424 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0096 1.3245 -1.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6286 2.4989 0.6373 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8386 0.0162 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3981 2.5037 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5583 1.1114 1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3944 -1.1082 -1.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6961 -0.4366 -1.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2668 -0.4406 2.8159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6847 -1.0363 1.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2213 3.0781 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9334 -1.0287 -1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7008 3.6358 1.7967 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8447 -0.4824 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2485 -1.1199 -2.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3055 -0.7085 3.8959 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8764 -0.9114 3.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0941 -2.0493 -2.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6450 -1.1853 -1.6497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6934 4.2436 1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7710 0.7165 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3108 -1.4483 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3701 -1.9782 -1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7062 3.2194 1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9510 -2.7326 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1891 -1.0005 -2.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4469 3.3316 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8743 2.0292 2.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3883 -2.7389 -0.3196 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4810 2.3805 -0.4618 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8119 -4.0883 0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8764 2.7493 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1867 -3.9665 0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8874 1.9005 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7568 -1.6010 1.3207 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6308 -2.7893 1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3841 1.7493 -2.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0168 -5.2125 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6290 1.4067 -1.9032 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1835 1.6499 0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9621 1.4630 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5824 1.3976 -2.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2023 3.1331 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2375 3.4482 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4754 2.4567 -0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7483 -2.1274 -1.4832 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4706 -0.9653 -2.7792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5469 2.3161 0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2404 3.8990 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7884 -1.2450 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5254 -0.0282 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6752 2.8721 2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3764 4.4230 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8243 -1.5299 -2.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2961 -0.3576 3.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3838 -1.7768 4.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0572 -0.1703 4.8172 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5134 -0.3566 4.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8671 -1.9812 3.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1539 -0.7413 2.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4720 -3.0591 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2065 -1.9018 -3.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6413 5.0793 0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0252 4.6684 2.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8099 1.2933 0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7878 0.4095 -0.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4106 1.3999 -1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3311 -0.9571 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6244 -2.2984 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3090 -1.8429 0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2985 -3.4022 -0.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3148 -1.3671 -3.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6776 -0.0330 -2.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1786 -0.8033 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3053 4.2288 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8381 1.5256 1.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8164 2.3410 3.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0846 1.2954 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0295 -2.5094 -1.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2271 1.3542 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7954 -4.8407 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1319 -4.4268 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9403 2.5968 1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1068 3.8032 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6173 -2.6858 1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5042 -5.9855 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9933 -5.0379 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1910 -5.5953 -0.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3534 0.8012 -2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6940 2.5976 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8605 1.0235 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0085 1.1434 0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 18 2 0 0 0 0
4 27 2 0 0 0 0
5 37 1 0 0 0 0
5 43 1 0 0 0 0
6 38 1 0 0 0 0
6 45 1 0 0 0 0
7 43 2 0 0 0 0
8 45 2 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
10 49 1 0 0 0 0
10 50 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 19 1 0 0 0 0
11 51 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
13 52 1 0 0 0 0
13 53 1 0 0 0 0
15 20 1 0 0 0 0
15 54 1 0 0 0 0
15 55 1 0 0 0 0
16 23 2 0 0 0 0
17 18 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
19 21 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 26 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 28 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 27 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
23 27 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 31 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
28 32 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 35 2 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
33 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 38 1 0 0 0 0
35 83 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
37 39 1 0 0 0 0
37 87 1 0 0 0 0
38 40 1 0 0 0 0
38 88 1 0 0 0 0
39 41 1 0 0 0 0
39 89 1 0 0 0 0
39 90 1 0 0 0 0
40 42 1 0 0 0 0
40 91 1 0 0 0 0
40 92 1 0 0 0 0
41 44 2 0 0 0 0
41 46 1 0 0 0 0
42 47 2 0 0 0 0
42 48 1 0 0 0 0
43 44 1 0 0 0 0
44 93 1 0 0 0 0
45 47 1 0 0 0 0
46 94 1 0 0 0 0
46 95 1 0 0 0 0
46 96 1 0 0 0 0
47 97 1 0 0 0 0
48 98 1 0 0 0 0
48 99 1 0 0 0 0
48100 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,7S)-4-(5,5-dimethyl-4-oxofuran-2-yl)-2,2-dimethyl-4,7-bis[(E)-4-methyl-5-[(2S)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]pent-4-enyl]-6,7-dihydro-5H-1-benzofuran-3-one
4.2 InChl
InChI=1S/C40H52O8/c1-24(17-29-19-26(3)21-33(42)45-29)11-9-13-28-14-16-40(32-23-31(41)38(5,6)47-32,35-36(28)48-39(7,8)37(35)44)15-10-12-25(2)18-30-20-27(4)22-34(43)46-30/h17-18,21-23,28-30H,9-16,19-20H2,1-8H3/b24-17+,25-18+/t28-,29+,30+,40+/m0/s1
4.3 InChlKey
ZFQFRRMVMSIOAK-DZSKZOOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC(C1)C=C(C)CCCC2CCC(C3=C2OC(C3=O)(C)C)(CCCC(=CC4CC(=CC(=O)O4)C)C)C5=CC(=O)C(O5)(C)C
4.5 lsomeric SMILES
CC1=CC(=O)O[C@@H](C1)/C=C(\C)/CCC[C@H]2CC[C@](C3=C2OC(C3=O)(C)C)(CCC/C(=C/[C@@H]4CC(=CC(=O)O4)C)/C)C5=CC(=O)C(O5)(C)C
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
