3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
-2.7128 -2.3933 -0.3739 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0671 0.5369 -0.0860 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3581 -0.8435 -0.0281 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5201 0.8485 0.1738 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1545 -0.6708 0.2570 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5557 0.1550 -0.0320 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5213 1.2758 -1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1535 -1.6026 1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0164 1.4458 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5929 -1.0808 0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6359 1.3616 1.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6898 1.5212 1.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0117 1.1142 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1764 -0.1776 -1.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9556 -1.4905 -0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5005 -1.3685 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3962 -1.0509 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1555 0.9622 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7270 0.7210 -2.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9965 2.2588 -1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1010 -2.6850 0.8779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7797 -1.4003 2.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5229 0.9797 -2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2592 2.5157 -1.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9701 -0.7977 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2568 -1.8645 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3446 1.7976 1.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1306 2.0865 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3684 0.6765 1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6088 0.6922 -0.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2219 2.1895 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6436 -0.9867 -1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2187 -0.4916 -1.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1760 0.6998 -2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8251 -1.2543 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 19 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
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 2 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,5S,6S,7R)-2,7-dimethyltricyclo[5.2.2.01,5]undec-8-ene-6-carbaldehyde
4.2 InChl
InChI=1S/C14H20O/c1-10-3-4-11-12(9-15)13(2)5-7-14(10,11)8-6-13/h5,7,9-12H,3-4,6,8H2,1-2H3/t10-,11+,12+,13+,14-/m1/s1
4.3 InChlKey
WFOGAKPGWBRYHS-IKOXMDCHSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@H]2[C@]13CC[C@@]([C@H]2C=O)(C=C3)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
