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
3.0945 0.1661 0.3047 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0386 0.2808 -0.3403 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4337 -1.1515 -0.3241 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9355 1.3460 0.3894 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5119 1.1174 0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1215 -1.2368 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5443 -0.0264 -0.3040 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5625 1.1012 -1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7019 0.0028 0.5734 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7438 1.7704 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2725 -1.8373 0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6649 -1.2015 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6004 2.4642 1.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7450 -1.4041 -1.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5559 -2.5176 0.5739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4700 1.1262 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7128 -1.6467 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0444 2.0736 0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5842 0.6225 1.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8451 -0.3867 -1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2880 1.8820 -1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4224 0.4958 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6468 -0.2185 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 1.5089 -1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6236 2.8582 -1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8600 -1.6622 1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3247 -2.9208 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4056 -1.9252 0.3215 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9855 -0.8750 1.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6972 2.1829 2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0131 3.3886 1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5999 2.6937 0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5358 -0.5672 -2.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8341 -1.5166 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3566 -2.3048 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2474 -2.4962 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1221 -3.4138 0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6446 -2.6426 0.5648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2950 1.4852 1.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5156 0.8043 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3432 1.9686 -0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5553 -0.6304 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 42 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 6 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,5S,7S,8S)-2,6,6,8-tetramethyltricyclo[6.2.1.01,5]undecan-7-ol
4.2 InChl
InChI=1S/C15H26O/c1-10-5-6-11-13(2,3)12(16)14(4)7-8-15(10,11)9-14/h10-12,16H,5-9H2,1-4H3/t10-,11-,12-,14+,15-/m1/s1
4.3 InChlKey
UQKRCCOELQIGCU-MYYUVRNCSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@H]2[C@@]13CC[C@@](C3)([C@@H](C2(C)C)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
