3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
-1.3944 -1.0800 -2.8216 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7347 1.4616 -0.3579 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2940 2.4989 -0.0428 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7179 -1.1264 1.3079 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4760 -0.9380 -3.7591 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5030 1.1702 2.6624 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4719 1.4173 1.5887 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4965 -2.3060 0.9341 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8505 1.5239 -1.6642 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5686 0.7653 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4699 1.1113 -3.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8308 1.4259 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3828 -0.4809 -2.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4514 1.2785 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6359 0.5520 -0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8132 -0.7075 -1.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5312 -0.3810 -3.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7861 -1.2207 -1.8514 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1138 1.8926 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8010 2.2129 0.2649 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5276 0.4218 -0.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3357 0.1833 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2239 2.5784 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0506 0.0431 1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6558 1.1680 0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2337 0.0932 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0059 -1.5305 -0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8893 -3.0772 1.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4754 -1.6899 2.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2977 -3.2564 0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7446 -1.4111 1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1221 2.4883 1.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6270 1.2457 1.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4758 3.6997 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0997 -2.3845 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4466 -1.8565 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5078 -2.7288 0.9990 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4991 -1.8808 1.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2464 -3.5704 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8537 2.3948 3.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5870 2.5841 -1.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8773 1.5136 -3.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4833 1.5195 -3.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8850 -2.1979 -2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9882 2.1199 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9230 2.5301 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8852 1.9406 1.3226 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3234 0.2279 -1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6924 -0.2205 -0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0257 -0.7276 -0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8389 3.5533 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6165 0.6501 1.8269 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1351 0.1904 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8043 -1.4250 -1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1083 -3.2716 2.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6618 -3.8406 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7356 -1.5962 3.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7353 -0.9156 1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9798 -4.3004 0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0718 -3.0862 -0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3826 3.4244 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3370 3.9905 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2704 4.3142 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5387 3.9328 0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2736 -2.4796 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0784 2.7517 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7408 -2.4885 -0.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9272 -1.1743 -0.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0070 -3.4018 1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2688 -2.5121 2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9961 -1.3409 2.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9999 -1.1463 1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5474 -4.2066 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9829 -4.2230 0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7743 -2.9385 -0.7617 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5575 2.1479 4.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3756 3.0734 2.6212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9852 2.8655 3.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
3 14 1 0 0 0 0
3 66 1 0 0 0 0
4 26 1 0 0 0 0
4 36 1 0 0 0 0
5 17 2 0 0 0 0
6 33 1 0 0 0 0
6 40 1 0 0 0 0
7 25 2 0 0 0 0
8 31 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 41 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 17 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 22 2 0 0 0 0
12 23 1 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
18 44 1 0 0 0 0
19 20 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 34 1 0 0 0 0
20 47 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 26 1 0 0 0 0
22 50 1 0 0 0 0
23 32 2 0 0 0 0
23 51 1 0 0 0 0
24 31 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
26 33 2 0 0 0 0
27 35 2 3 0 0 0
27 54 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 31 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 35 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
36 37 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
37 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
39 73 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
40 76 1 0 0 0 0
40 77 1 0 0 0 0
40 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,20S)-22-hydroxy-20-[4-methoxy-3-(2-methylpropoxy)phenyl]-4-methyl-3,17-dioxatricyclo[12.8.0.016,21]docosa-1(22),12,14,16(21)-tetraene-2,8,18-trione
4.2 InChl
InChI=1S/C32H38O8/c1-19(2)18-38-26-15-21(13-14-25(26)37-4)24-17-28(34)40-27-16-22-10-6-5-7-11-23(33)12-8-9-20(3)39-32(36)29(22)31(35)30(24)27/h6,10,13-16,19-20,24,35H,5,7-9,11-12,17-18H2,1-4H3/t20-,24+/m1/s1
4.3 InChlKey
IGOAHIPOXJMGRF-YKSBVNFPSA-N
4.4 Canonical SMILES
C[C@@H]1CCCC(=O)CCCC=CC2=CC3=C([C@@H](CC(=O)O3)C4=CC(=C(C=C4)OC)OCC(C)C)C(=C2C(=O)O1)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
