3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 1 0 0 0 0 0999 V2000
4.2901 -1.7373 -0.8871 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1062 -1.2727 -2.4212 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0878 -1.3309 2.2622 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7391 -0.9888 -2.6740 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6412 1.2438 -2.2599 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2231 -0.9882 0.3370 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0343 -1.1075 -0.5991 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0285 0.2763 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9046 -2.0473 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3302 -1.8263 1.5715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4416 1.3755 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6152 -1.3124 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0224 1.7164 0.8415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2322 -0.9562 -1.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2727 -0.9907 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4223 -0.2781 -0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7647 0.0437 0.4399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9173 -0.3127 1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5897 2.6501 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0326 0.7694 0.7537 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2579 -0.1535 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3066 0.0926 -1.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5742 3.5169 -0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1499 2.9400 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5451 0.5902 1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7633 -0.3279 0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0486 0.4158 1.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7765 -0.2832 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0538 0.0626 0.6416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1140 0.6531 -0.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7900 -2.7075 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1002 -2.7483 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3683 -1.8622 1.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0220 -2.8633 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7246 -1.4054 2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4491 1.0464 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0865 2.2601 1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2688 1.1313 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1826 -0.0652 2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1618 1.6369 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9694 1.1997 1.7625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3639 -0.5877 -0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1189 -0.9949 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0691 -1.3441 -2.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6918 -1.0195 3.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6751 1.4437 0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4657 0.9926 2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3431 3.5090 -1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6155 3.2013 -0.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5025 4.5503 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9201 3.9926 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4746 2.3360 0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9378 2.7211 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6493 -1.1713 1.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8372 -0.7445 -0.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2088 1.2457 0.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0209 0.8201 2.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9065 -0.2597 1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3340 -0.7327 -3.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 14 1 0 0 0 0
2 44 1 0 0 0 0
3 15 1 0 0 0 0
3 45 1 0 0 0 0
4 22 1 0 0 0 0
4 59 1 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
13 19 2 0 0 0 0
13 38 1 0 0 0 0
14 16 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 39 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 25 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,4-dihydroxy-3-[[(2S,3S)-3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl]-6-pentylbenzoic acid
4.2 InChl
InChI=1S/C22H32O5/c1-5-6-7-10-15-12-17(23)16(20(24)19(15)21(25)26)13-18-22(4,27-18)11-8-9-14(2)3/h9,12,18,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/t18-,22-/m0/s1
4.3 InChlKey
XRQGOISNAXRYET-AVRDEDQJSA-N
4.4 Canonical SMILES
CCCCCC1=CC(=C(C(=C1C(=O)O)O)C[C@H]2[C@](O2)(C)CCC=C(C)C)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
