3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
3.3040 1.9277 -0.7885 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6006 0.7193 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8875 -0.5591 0.4203 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2058 0.7803 0.6458 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5736 -1.5317 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7482 1.0384 -1.3775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7899 1.1401 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1095 1.2728 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5649 -2.6158 -0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2046 1.3015 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8278 -2.0410 -0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8525 0.8311 1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3712 -0.6169 1.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2205 -1.5482 1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0947 1.8485 -0.9422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6047 -1.9472 -1.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2256 -1.0850 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1333 1.1128 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1962 -1.0553 -1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5104 -2.0318 -0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8612 2.1217 -1.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9516 0.7249 -2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6660 0.5764 -1.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6633 0.9095 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9527 2.2195 0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6928 0.6261 0.5285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3856 1.7124 -1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5590 -3.4220 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8831 -3.0772 0.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6831 1.4967 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1431 0.9194 2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8392 -0.8856 2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1553 -0.7027 0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5581 -1.6760 1.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6181 2.1869 -1.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6225 -1.5754 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1008 -1.2857 -2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6899 -2.9394 -1.8791 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 4 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 17 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 2 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 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
4. 国际命名与标识
4.1 IUPAC Name
(1R,2E,6E,10S)-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde
4.2 InChl
InChI=1S/C15H22O/c1-11-5-4-6-12(10-16)9-14-13(8-7-11)15(14,2)3/h5,9-10,13-14H,4,6-8H2,1-3H3/b11-5+,12-9+/t13-,14+/m0/s1
4.3 InChlKey
BLCUVJCHWZPQCX-UMDNKZHUSA-N
4.4 Canonical SMILES
CC1=CCCC(=CC2C(C2(C)C)CC1)C=O
4.5 lsomeric SMILES
C/C/1=C\CC/C(=C\[C@@H]2[C@@H](C2(C)C)CC1)/C=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
