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
-1.8032 -3.2209 -1.6159 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4178 -2.7107 0.8832 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5982 -4.0312 -1.5908 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3869 -1.3627 4.1037 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8991 1.9762 0.9165 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8379 2.1103 -1.0897 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2232 2.5580 2.6611 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.0746 3.4586 -2.4271 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1422 -1.1377 -0.5154 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3574 0.2008 -0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9150 -0.9375 -0.6499 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2102 -2.1952 -1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0480 0.0175 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1189 -2.1313 -1.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3113 -0.9233 -1.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6961 -1.5226 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8021 -4.2113 -1.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4850 -3.5353 -1.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1684 -1.3317 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2351 0.1812 -0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1728 -0.1842 0.1798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8420 -2.8728 2.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5525 -0.8292 1.9611 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8278 -4.5028 -3.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0606 -5.4552 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3783 0.4111 -1.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2740 -1.6503 2.9225 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4097 -0.5733 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3630 -2.8802 2.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2348 -4.1491 2.8152 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3006 1.5240 -1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4104 0.5565 1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4215 1.3396 -0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9034 2.9057 -1.9958 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4430 0.7259 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2043 1.5096 2.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3927 2.3793 -0.3719 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.4833 1.7956 0.2719 C 0 0 2 0 0 0 0 0 0 0 0 0
8.5343 2.5578 -1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.7132 1.3626 1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5814 3.4430 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7993 2.3799 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9327 2.6596 1.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7309 3.5114 0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8926 2.9314 -1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4437 4.2228 -1.7029 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8490 3.1342 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.8146 2.4960 1.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8841 0.9681 0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2289 0.6373 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2165 -0.4097 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9913 -0.3440 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5269 1.0028 0.2481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8985 -1.8412 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9273 -0.6640 -2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6653 -2.1881 -0.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9054 -1.6520 1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6691 -0.0658 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6993 1.1288 -0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4707 0.0901 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7156 0.7035 0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0653 0.0983 2.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6450 -3.5917 -3.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0663 -5.2384 -3.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8098 -4.8795 -3.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0530 -5.8683 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3100 -6.2300 -1.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0397 -5.2189 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9557 -0.5172 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9838 0.6302 -2.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8874 -1.4441 0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1217 -0.8963 2.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7700 -3.7032 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7284 -2.9778 3.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7762 -1.9547 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5576 -5.0222 2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1403 -4.1226 2.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5137 -4.2983 3.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6735 0.3144 -0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6537 2.8941 -3.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0182 3.2391 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6795 3.6647 -1.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5588 -0.0122 -0.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0457 2.1768 2.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0437 0.9476 3.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3179 2.1267 2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8796 3.3324 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0656 2.7221 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1496 2.9973 -2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9992 1.5967 -1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4541 1.2633 2.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0885 0.3902 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4917 4.1361 1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9722 3.5448 -2.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1947 4.8213 -1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8317 4.9058 -2.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6350 3.8653 -0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3178 1.5358 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5825 3.2428 1.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3310 2.7894 2.9092 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
(4R,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-RVZIAXNASA-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
