3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-3.1171 1.5051 -1.0603 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9889 -0.1325 0.7049 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4875 -0.7409 -0.8465 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1278 3.5680 -0.9086 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4654 -2.2022 -0.1401 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8625 2.1084 1.1856 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0080 -1.7433 -0.5219 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7470 -0.8807 0.5419 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0335 -0.9312 -1.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6359 -1.7298 1.4617 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4808 0.3059 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9130 -2.4985 -1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0899 -0.2777 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0993 1.5869 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1276 2.2361 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1106 -0.9197 2.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2106 0.9944 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3270 2.1652 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7953 0.2457 -0.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1141 -3.3596 -2.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1382 2.3679 -0.7033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2338 -1.0160 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0103 -1.7532 3.5579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4296 1.1016 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5735 -2.5016 0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0363 -0.4904 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5129 -0.1875 -1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5690 -1.5696 -2.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4967 -2.1451 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0584 -2.5897 1.8256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5953 -3.1451 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5230 -1.8094 -2.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0958 3.2926 0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3730 1.8101 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2512 -0.5667 3.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6743 -0.0352 2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9171 3.0837 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0017 2.1577 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3362 -2.7770 -3.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6671 -3.9290 -1.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7813 -4.0828 -2.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9014 -2.0901 3.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3387 -1.1620 4.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4820 -2.6350 3.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 21 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 19 2 0 0 0 0
4 21 2 0 0 0 0
5 22 2 0 0 0 0
6 24 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 16 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 2 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 2 0 0 0 0
13 22 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
15 18 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 23 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 24 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(9S,10S)-10-ethyl-9-propyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
4.2 InChl
InChI=1S/C18H20O6/c1-3-5-10-9(4-2)8-13-11(15(19)23-17(13)21)6-7-12-14(10)18(22)24-16(12)20/h9-10H,3-8H2,1-2H3/t9-,10-/m0/s1
4.3 InChlKey
OJIGDJPKCFGFKH-UWVGGRQHSA-N
4.4 Canonical SMILES
CCC[C@H]1[C@H](CC2=C(CCC3=C1C(=O)OC3=O)C(=O)OC2=O)CC
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
