3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 88 0 1 0 0 0 0 0999 V2000
0.0277 0.3315 1.5599 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1171 2.1142 3.6202 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6413 1.1938 0.6336 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7964 -3.1800 0.1158 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4001 -2.1232 -1.9070 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1178 -1.7534 2.0807 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2328 -0.6662 -2.0463 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6069 -2.3878 0.5911 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5465 0.0611 1.5813 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3006 1.7434 1.6564 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8837 2.5215 2.2689 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1752 2.2852 1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6672 2.2680 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3241 0.8344 1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2334 -0.0399 1.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5484 1.8581 2.5481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3977 -1.3882 0.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1016 3.7247 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5708 0.3483 0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2349 -2.3286 0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6441 -1.8642 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7300 -0.9953 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9207 -1.9010 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9358 -1.3864 -2.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8072 -1.8122 -1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4585 4.2325 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1796 -1.5853 0.7095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2249 -1.0471 -1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2777 -1.1765 0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0331 -1.4908 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2881 -2.5245 -3.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5390 -0.1193 -2.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7310 -0.9096 -1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6429 4.8110 -1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5313 -0.8475 0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7710 -1.6588 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0821 -0.3186 -0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9078 -1.9820 -2.3835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0645 5.2990 -3.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8128 5.0282 -1.6315 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8497 -0.7322 -0.1651 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2891 -2.4364 1.5941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6826 3.5938 2.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1746 2.8752 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0214 2.6080 2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1669 2.1393 -0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4784 1.6551 -0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4375 1.4781 2.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4340 1.2439 3.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7431 2.8843 2.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0018 3.8437 0.9351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3528 4.3805 0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0145 -2.4541 1.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5092 -3.3450 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8212 2.6783 3.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5009 4.0896 -1.3283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5907 -3.4288 -2.6479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4459 -2.7884 -3.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1232 -2.2469 -3.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6767 -0.2906 -3.6484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2852 0.7031 -2.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3587 0.2315 -3.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1025 -0.1128 -1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3493 2.1181 0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7078 -3.3651 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5087 -2.3869 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3051 -2.0152 -2.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7645 -1.0931 -0.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5557 0.1664 -1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9817 0.4271 -0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5424 -2.8019 -2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3629 -1.5598 -3.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9389 -2.4124 -2.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9812 -1.5275 2.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5089 4.7744 -4.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8763 6.3731 -3.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1319 5.1291 -3.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0311 6.1011 -1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4324 4.5764 -2.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1459 4.6005 -0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4856 -0.1450 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1900 -0.0220 0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7190 -1.3069 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1552 -3.0489 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5112 -3.0997 1.9874 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5859 -1.7624 2.4052 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 11 1 0 0 0 0
2 55 1 0 0 0 0
3 19 1 0 0 0 0
3 64 1 0 0 0 0
4 21 1 0 0 0 0
4 65 1 0 0 0 0
5 25 1 0 0 0 0
5 67 1 0 0 0 0
6 27 1 0 0 0 0
6 74 1 0 0 0 0
7 28 2 0 0 0 0
8 30 2 0 0 0 0
9 35 2 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 43 1 0 0 0 0
12 14 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 18 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 15 1 0 0 0 0
14 19 2 0 0 0 0
15 17 2 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
18 26 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 22 2 0 0 0 0
22 30 1 0 0 0 0
23 25 2 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
24 28 1 0 0 0 0
24 31 1 0 0 0 0
24 32 1 0 0 0 0
26 34 2 0 0 0 0
26 56 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
29 35 1 0 0 0 0
30 33 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 37 1 0 0 0 0
33 38 1 0 0 0 0
33 63 1 0 0 0 0
34 39 1 0 0 0 0
34 40 1 0 0 0 0
35 36 1 0 0 0 0
36 41 1 0 0 0 0
36 42 1 0 0 0 0
36 66 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
40 78 1 0 0 0 0
40 79 1 0 0 0 0
40 80 1 0 0 0 0
41 81 1 0 0 0 0
41 82 1 0 0 0 0
41 83 1 0 0 0 0
42 84 1 0 0 0 0
42 85 1 0 0 0 0
42 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5-dihydroxy-6,6-dimethyl-2-(2-methylpropanoyl)-4-[[(2S,3R)-3,5,7-trihydroxy-2-methyl-2-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)-3,4-dihydrochromen-8-yl]methyl]cyclohexa-2,4-dien-1-one
4.2 InChl
InChI=1S/C33H44O9/c1-15(2)11-10-12-33(9)21(34)14-19-27(38)22(24(35)16(3)4)26(37)18(29(19)42-33)13-20-28(39)23(25(36)17(5)6)31(41)32(7,8)30(20)40/h11,16-17,21,34,37-40H,10,12-14H2,1-9H3/t21-,33+/m1/s1
4.3 InChlKey
JWFWNHBKZRVBOG-PPGPUPIYSA-N
4.4 Canonical SMILES
CC(C)C(=O)C1=C(C(=C2C(=C1O)C[C@H]([C@](O2)(C)CCC=C(C)C)O)CC3=C(C(C(=O)C(=C3O)C(=O)C(C)C)(C)C)O)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
