3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 50 0 1 0 0 0 0 0999 V2000
1.5503 0.2684 -0.3762 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7361 2.0963 -0.2733 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9020 -0.3705 1.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3525 -1.4281 0.3568 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5057 0.0909 1.6730 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9448 -0.0794 -1.4233 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4831 1.2763 0.0795 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8423 1.0403 -0.6273 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8898 2.6411 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5325 -0.3141 -0.3124 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5355 2.8409 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0060 -1.4796 -0.1109 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5832 -2.8273 0.3351 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6678 -1.4794 -0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9247 -3.2185 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6872 -0.2858 0.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0363 -2.3110 0.1249 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0431 4.2100 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2120 -0.6902 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5462 -0.7555 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5802 -0.1076 -0.3176 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9101 -0.1300 0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9519 0.5147 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3296 0.4981 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6327 1.2079 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6806 1.0965 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5724 3.4408 0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7573 2.7240 -1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4716 -0.3649 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6323 2.7419 1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 2.1017 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0274 -1.4110 -1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1438 -3.6159 0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6791 -2.8422 1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4400 -1.5424 -1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8173 -3.2300 -1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1797 -4.2410 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2160 -2.2450 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5603 1.9630 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6181 5.0078 0.4432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0149 4.3345 0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1864 4.3345 -0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4287 -1.1777 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6543 -1.3352 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4465 0.4668 -1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0528 -0.7028 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8196 1.0902 -1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0323 0.0794 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6465 1.5184 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3899 -0.0988 1.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
2 39 1 0 0 0 0
3 10 1 0 0 0 0
3 43 1 0 0 0 0
4 12 1 0 0 0 0
4 19 1 0 0 0 0
5 16 2 0 0 0 0
6 19 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
11 18 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 17 2 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
17 38 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5E,9R)-3,4-dihydroxy-10-oxo-2-propyl-2,3,4,7,8,9-hexahydrooxecin-9-yl] (2E,4E)-hexa-2,4-dienoate
4.2 InChl
InChI=1S/C18H26O6/c1-3-5-6-12-16(20)23-15-11-8-7-10-13(19)17(21)14(9-4-2)24-18(15)22/h3,5-7,10,12-15,17,19,21H,4,8-9,11H2,1-2H3/b5-3+,10-7+,12-6+/t13-,14+,15+,17-/m0/s1
4.3 InChlKey
TXPRZPDVUZCNLB-ZFOSKHGDSA-N
4.4 Canonical SMILES
CCC[C@@H]1[C@H]([C@H](/C=C/CC[C@H](C(=O)O1)OC(=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
