3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 82 0 0 0 0 0 0 0999 V2000
-0.6698 2.9454 0.0594 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0183 1.8313 -2.5568 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0539 1.1238 -0.0877 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6948 -0.1907 1.9013 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4858 -1.9513 0.2452 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4289 3.2844 -0.8563 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2286 1.8504 1.0897 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0259 -3.3462 -1.7739 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1923 -2.0015 1.4994 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7426 1.4176 1.6298 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0869 -0.6640 3.0234 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7491 -4.9116 0.6196 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0418 3.3285 -0.5064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7318 2.0460 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2431 1.4091 0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3002 -0.0120 -1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9798 2.5078 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6545 1.2308 -1.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1493 0.6210 1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2170 -0.7855 -1.8174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5735 -0.4319 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0504 -1.1088 -0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4552 2.7490 -0.3189 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3568 1.3082 0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0705 4.7601 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7733 3.3618 -2.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8784 2.3478 -1.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1405 3.3592 -0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5137 -0.1288 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6122 0.9310 1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9580 -0.6710 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6726 1.5315 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9225 -0.0807 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4986 -2.3897 -0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1265 -1.7108 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5899 -2.6908 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0443 1.0172 0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5600 -0.7668 1.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1679 -4.0303 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3043 -4.3593 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5486 0.0057 -0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7881 -1.5918 1.6191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2763 -5.4132 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3626 -5.7307 -1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3797 1.3000 1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4941 0.1700 2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8283 -0.2471 -2.6906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7035 -1.6775 -2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8540 5.3629 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1220 5.2852 -0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2776 4.7539 1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5491 3.9246 -2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7645 2.3488 -2.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8143 3.8329 -2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6842 2.9109 -1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3210 1.4215 -2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5427 2.9416 -2.6326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3346 3.1599 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8987 3.9520 0.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7329 3.9934 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6620 3.7540 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4080 2.7078 -2.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8382 -4.7069 -2.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8515 -3.4355 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0457 1.4852 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6259 -0.4574 1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9551 -2.3324 1.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2612 -2.9414 -2.6252 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4594 -2.9289 1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7985 -0.9201 0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4326 0.4055 -0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7886 -0.2156 -1.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5812 -2.6372 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6152 -1.2188 2.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0768 -1.5270 0.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7347 -6.3343 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7337 -5.0582 0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9470 -4.8370 -1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0464 -6.4858 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9312 -6.1204 -2.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 61 1 0 0 0 0
2 18 1 0 0 0 0
2 62 1 0 0 0 0
3 29 1 0 0 0 0
3 65 1 0 0 0 0
4 30 1 0 0 0 0
4 66 1 0 0 0 0
5 31 1 0 0 0 0
5 67 1 0 0 0 0
6 23 2 0 0 0 0
7 24 2 0 0 0 0
8 34 1 0 0 0 0
8 68 1 0 0 0 0
9 35 1 0 0 0 0
9 69 1 0 0 0 0
10 37 2 0 0 0 0
11 38 2 0 0 0 0
12 39 2 0 0 0 0
13 17 1 0 0 0 0
13 23 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
14 24 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
16 31 1 0 0 0 0
19 21 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 29 2 0 0 0 0
21 35 1 0 0 0 0
22 29 1 0 0 0 0
22 34 2 0 0 0 0
23 32 1 0 0 0 0
24 33 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
30 32 2 0 0 0 0
31 33 2 0 0 0 0
32 37 1 0 0 0 0
33 38 1 0 0 0 0
34 36 1 0 0 0 0
35 36 2 0 0 0 0
36 39 1 0 0 0 0
37 41 1 0 0 0 0
38 42 1 0 0 0 0
39 40 1 0 0 0 0
40 43 1 0 0 0 0
40 63 1 0 0 0 0
40 64 1 0 0 0 0
41 70 1 0 0 0 0
41 71 1 0 0 0 0
41 72 1 0 0 0 0
42 73 1 0 0 0 0
42 74 1 0 0 0 0
42 75 1 0 0 0 0
43 44 1 0 0 0 0
43 76 1 0 0 0 0
43 77 1 0 0 0 0
44 78 1 0 0 0 0
44 79 1 0 0 0 0
44 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-acetyl-4-[[3-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-butanoyl-2,4,6-trihydroxyphenyl]methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
4.2 InChl
InChI=1S/C32H36O12/c1-8-9-18(35)21-23(37)14(10-16-25(39)19(12(2)33)29(43)31(4,5)27(16)41)22(36)15(24(21)38)11-17-26(40)20(13(3)34)30(44)32(6,7)28(17)42/h36-42H,8-11H2,1-7H3
4.3 InChlKey
KMSLYJLZKAMWMU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O)CC3=C(C(C(=O)C(=C3O)C(=O)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
