3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
1.4103 -1.7846 0.4915 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9697 1.3313 0.6577 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8400 3.1354 0.7488 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6661 0.9620 0.5032 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3674 -2.4559 -1.4618 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1317 1.2398 -1.7326 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8343 -0.2421 -0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6584 0.9057 0.2701 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7026 -1.6553 -0.1426 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8831 2.1273 -0.2663 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7643 -1.9453 0.9111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4871 1.7771 -0.7194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7429 0.0385 0.2128 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3061 -1.3711 0.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6274 1.8844 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3476 -2.1135 -0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0654 -1.8108 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9636 0.5018 0.9972 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8685 -1.8914 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8931 1.3667 -0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0765 -0.1660 -1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8091 -0.1607 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1633 0.5606 1.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8009 -2.4022 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4244 2.5735 -1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6880 -2.9891 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7727 -1.7811 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6203 -1.3393 1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4195 1.3673 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9913 0.0417 -0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4273 0.5780 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1077 -2.0932 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1196 -1.3759 1.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7574 3.3200 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6144 2.2418 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1657 -1.9795 -1.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2497 1.5139 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8158 -0.1655 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7487 0.5473 2.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7529 -1.6845 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
2 31 1 0 0 0 0
3 10 1 0 0 0 0
3 34 1 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
5 16 2 0 0 0 0
6 20 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 15 2 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 20 1 0 0 0 0
15 35 1 0 0 0 0
16 19 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3E,6R,9E,11R,12R,14R)-11,12-dihydroxy-6,14-dimethyl-1,7-dioxacyclotetradeca-3,9-diene-2,8-dione
4.2 InChl
InChI=1S/C14H20O6/c1-9-4-3-5-13(17)20-10(2)8-12(16)11(15)6-7-14(18)19-9/h3,5-7,9-12,15-16H,4,8H2,1-2H3/b5-3+,7-6+/t9-,10-,11-,12-/m1/s1
4.3 InChlKey
SHQHOHRUGBYJBS-RSNJVVJKSA-N
4.4 Canonical SMILES
C[C@@H]1C/C=C/C(=O)O[C@@H](C[C@H]([C@@H](/C=C/C(=O)O1)O)O)C
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
