3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-0.8283 0.1477 -0.6106 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8600 -1.1810 0.0385 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4431 0.1503 0.7702 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6845 -0.0004 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7483 -0.7997 -1.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6447 -1.0700 0.0990 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7255 1.5643 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6857 1.0671 -0.0109 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8222 1.6124 1.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6518 -1.8867 -0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8165 -0.8385 0.4066 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2700 1.2509 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0057 0.2887 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0315 -1.1111 -0.5489 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9531 -1.3733 1.6097 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9251 2.1794 -1.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2202 -2.1168 0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7098 -0.0742 1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2488 -0.1850 -1.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2138 -1.6464 -1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8657 2.0894 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2480 2.1636 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0289 1.1013 2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1016 2.6568 1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7502 -2.9143 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3818 -1.9575 -1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3391 -0.2689 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5492 -1.1216 -0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4499 -1.7616 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6882 1.9245 -0.1044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5254 1.8073 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0732 0.9869 -1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8694 0.8750 -0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1986 0.1545 1.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7684 -1.7586 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4033 -0.9396 -1.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3621 -0.7884 2.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6943 -2.4206 1.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9949 -1.2707 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3837 1.7753 -1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9866 2.6454 -1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5801 2.9593 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 10 1 0 0 0 0
6 15 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 9 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,5S,8S)-1,4,4,8-tetramethyl-12-oxatricyclo[6.3.1.02,5]dodecane
4.2 InChl
InChI=1S/C15H26O/c1-13(2)10-12-11(13)6-9-14(3)7-5-8-15(12,4)16-14/h11-12H,5-10H2,1-4H3/t11-,12-,14-,15-/m0/s1
4.3 InChlKey
FMRYSKILCWLXDC-JURCDPSOSA-N
4.4 Canonical SMILES
C[C@@]12CCC[C@](O1)([C@H]3CC([C@H]3CC2)(C)C)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
