3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-0.2648 -2.5592 1.0597 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1121 1.1938 -1.3604 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9121 -0.6787 -0.3122 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4072 0.5964 0.4471 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7848 0.3359 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2547 -1.4620 0.3071 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3926 -1.1621 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6881 0.6738 0.5966 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0761 -0.5906 1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6420 1.8551 0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7356 1.9035 0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1873 -2.0172 -0.7907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0140 0.4049 -0.9062 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3332 -1.0679 -1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0160 0.9138 -1.5999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9600 0.6450 0.6821 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9784 1.0154 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6660 -0.4553 -1.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4637 0.4733 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7411 -1.7533 -1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6453 -1.7022 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8837 -1.2197 1.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4965 -0.3220 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2136 2.7331 0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5235 1.9567 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2495 2.8028 0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5698 2.0706 1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6044 -2.2648 -1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6290 -2.9709 -0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1733 0.6881 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2367 -1.3461 -0.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5983 -1.2185 -2.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1287 2.0031 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2062 0.7011 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9331 0.5086 -2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0853 1.7261 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8929 0.2456 0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8369 0.2119 1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7337 0.2296 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4241 1.9572 1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7665 1.1227 2.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4814 -3.0306 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2440 1.0026 -2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 42 1 0 0 0 0
2 13 1 0 0 0 0
2 43 1 0 0 0 0
3 4 1 0 0 0 0
3 6 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 10 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 24 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
12 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 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
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,5R,8S,9S)-4,4,8-trimethyltricyclo[6.3.1.02,5]dodecane-1,9-diol
4.2 InChl
InChI=1S/C15H26O2/c1-13(2)8-11-10(13)4-6-14(3)9-15(11,17)7-5-12(14)16/h10-12,16-17H,4-9H2,1-3H3/t10-,11+,12+,14+,15-/m1/s1
4.3 InChlKey
SFJOMLIUSIKKRA-FUQNVFFISA-N
4.4 Canonical SMILES
CC1(CC2C1CCC3(CC2(CCC3O)O)C)C
4.5 lsomeric SMILES
C[C@]12CC[C@@H]3[C@H](CC3(C)C)[C@](C1)(CC[C@@H]2O)O
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
