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
4.7707 1.3043 -0.2269 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6625 0.5593 1.0517 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1826 -3.6287 2.3027 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8846 2.5962 3.2770 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6940 0.9886 1.8923 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7091 0.3236 -1.0335 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5758 -0.3688 0.3507 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2376 0.3921 -1.2024 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0508 -0.6877 0.6673 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7057 -0.9422 -0.6712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0232 1.6822 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7142 -1.5868 0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5108 1.5377 -1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1676 2.9063 -1.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6292 -1.7628 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6887 2.8238 -1.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2348 -2.9917 1.0247 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7071 -2.6752 0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4383 2.0937 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9708 -2.3539 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2946 2.7626 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4239 -1.9605 -1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7073 -1.7075 -2.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0372 2.0063 2.0625 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1583 -1.3108 -2.7391 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3093 -0.3171 -1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1934 0.3378 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5789 0.6461 -2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2190 -1.4512 1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3166 -1.8074 -1.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7966 -0.9926 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4161 2.2473 -1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2481 2.2727 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9913 -2.3701 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1119 0.9809 -0.3983 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2848 0.9588 -2.1549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0805 3.5026 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2386 3.4525 -2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3462 -0.9880 1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0855 3.8427 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9143 2.3219 -2.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1376 -3.7172 0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3254 -3.5349 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0469 -1.8440 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5025 2.0582 -0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1140 1.0484 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7067 -3.2270 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3175 -1.5339 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7438 -3.8708 2.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6912 3.7827 0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2412 2.7975 1.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6710 -1.0609 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0862 -2.7576 -0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0525 -0.9104 -2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4830 -2.6097 -3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8381 -2.1007 -2.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4029 -0.3926 -2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3405 -1.1341 -3.8037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3615 2.1089 3.9823 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
3 17 1 0 0 0 0
3 49 1 0 0 0 0
4 24 1 0 0 0 0
4 59 1 0 0 0 0
5 24 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 2 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
18 44 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 24 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 23 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(1R,4S,5R,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
4.2 InChl
InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18-14-19(17)25-24-18)10-7-4-5-8-11-20(22)23/h12-13,15-19,21H,2-11,14H2,1H3,(H,22,23)/b13-12+/t15-,16+,17+,18-,19+/m0/s1
4.3 InChlKey
NTAYABHEVAQSJS-CDIPTNKSSA-N
4.4 Canonical SMILES
CCCCCC(C=CC1C2CC(C1CCCCCCC(=O)O)OO2)O
4.5 lsomeric SMILES
CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1CCCCCCC(=O)O)OO2)O
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
