3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
1.3033 -1.4126 1.1175 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8295 -0.1664 0.5575 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1522 2.8460 0.4337 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4531 0.9892 1.7025 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7888 -0.3567 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5932 -2.0876 0.0646 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4097 0.3345 0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5600 -1.2197 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2570 -0.5082 0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8166 0.4564 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5988 -2.4672 -1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7750 1.9388 -0.3375 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2428 1.6225 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3930 2.5055 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4665 -1.2808 -1.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9677 -0.5346 -0.2250 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3164 -0.5152 1.6047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7025 -1.7569 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0095 -3.3627 0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7143 0.7344 -0.6051 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9101 2.3255 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9369 0.4138 -1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1468 1.5023 0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1707 -0.4554 -1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2223 -1.8330 -1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6231 -1.2243 1.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5739 0.1283 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8319 0.0742 -0.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6138 0.3339 -1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0872 -2.8933 -1.9094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2765 -3.2421 -0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0324 2.1036 0.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5251 2.4768 -0.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3127 3.4845 -0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3009 2.6806 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2943 -1.6544 -2.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8715 -0.6106 -2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6110 -1.1873 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3426 -0.9006 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3168 0.4374 2.1456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7112 -1.2184 2.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7002 -2.2112 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0844 -2.4529 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3273 -1.7049 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6209 -3.1494 1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8116 -4.0104 1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5767 -3.9351 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0340 1.3945 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7784 2.7664 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8707 3.1319 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0478 1.6803 -0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5628 -0.3540 -0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5622 1.3044 -1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6544 0.0713 -2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4291 3.3343 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 6 1 0 0 0 0
2 16 1 0 0 0 0
3 23 1 0 0 0 0
3 55 1 0 0 0 0
4 23 2 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 21 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(3S,6S)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoic acid
4.2 InChl
InChI=1S/C19H32O4/c1-13-7-6-10-18(3,4)15(13)8-11-19(5)12-9-16(22-23-19)14(2)17(20)21/h14,16H,6-12H2,1-5H3,(H,20,21)/t14-,16-,19-/m0/s1
4.3 InChlKey
BZZGKSYGAMOYCQ-QOKNQOGYSA-N
4.4 Canonical SMILES
CC1=C(C(CCC1)(C)C)CC[C@]2(CC[C@H](OO2)[C@H](C)C(=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
