3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
0.2644 0.0450 1.4063 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8883 -0.8843 -1.0106 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4462 0.6622 0.6647 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5523 0.2299 -0.9608 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6980 -0.3237 1.0464 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7517 2.2863 0.1530 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8150 0.0524 -0.9079 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0431 0.7500 0.4206 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4902 -0.6841 -0.7058 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3990 -1.0625 0.7662 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9487 -0.3471 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7430 -1.3095 1.4268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6263 2.2115 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7989 -0.1431 -0.3702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9876 0.2867 -1.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5590 -1.4698 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4186 -1.3585 -1.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7268 1.0586 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8376 0.7223 -1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5894 -1.5621 -1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2481 -1.9356 0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1310 -2.3007 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6495 -1.2634 2.5168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1924 2.8016 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7949 2.6419 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8142 0.7195 -0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3859 -0.4430 -1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5408 1.0993 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3694 -1.1002 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8054 -1.9118 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9399 -2.2737 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3841 -1.6191 -0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7843 -2.2469 -0.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5565 -1.1666 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7251 0.8604 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8174 1.3252 -1.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3439 1.9405 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0010 3.2258 0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 13 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]methanol
4.2 InChl
InChI=1S/C12H20O6/c1-10(2)14-5-7-8(16-10)9-12(6-13,15-7)18-11(3,4)17-9/h7-9,13H,5-6H2,1-4H3/t7-,8+,9-,12-/m0/s1
4.3 InChlKey
GQXSDDHYUVYJCQ-NHRVJRKFSA-N
4.4 Canonical SMILES
CC1(OCC2C(O1)C3C(O2)(OC(O3)(C)C)CO)C
4.5 lsomeric SMILES
CC1(OC[C@H]2[C@@H](O1)[C@H]3[C@@](O2)(OC(O3)(C)C)CO)C
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
