3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
2.8068 1.3765 0.7372 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9024 2.5524 1.2067 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7359 0.4270 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8451 -0.5032 0.6662 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3313 0.8577 0.1893 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5353 -1.8413 0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1316 0.1082 -1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8322 1.1003 0.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2859 0.8549 -0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3442 -2.5978 0.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0240 1.1335 -0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9996 -1.9206 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0480 0.5931 -1.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6015 -0.7730 -1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4819 -1.7089 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5387 1.7784 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6386 -1.4371 1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0266 -0.6088 1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2459 1.6382 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4261 -2.4711 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3651 -1.7743 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0250 -0.5276 -1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3926 -0.4047 -2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3918 1.0316 -2.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7198 0.4600 0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1150 2.0418 0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5443 1.3341 1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5440 0.3962 -1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2936 -3.6037 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5388 -2.7457 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5917 0.4598 -2.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8686 1.3051 -1.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3349 -0.6537 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1585 -1.2352 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9262 -2.1181 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7067 -2.2636 2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6574 -1.0721 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0388 -0.6430 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1894 1.7827 1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 39 1 0 0 0 0
2 16 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 6 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
6 10 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 2 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 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
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2Z,6E,10S)-7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene-3-carboxylic acid
4.2 InChl
InChI=1S/C15H22O2/c1-10-5-4-6-11(14(16)17)9-13-12(8-7-10)15(13,2)3/h5,9,12-13H,4,6-8H2,1-3H3,(H,16,17)/b10-5+,11-9-/t12-,13+/m0/s1
4.3 InChlKey
BBGNZFMMXLMZRC-DXKAXRHTSA-N
4.4 Canonical SMILES
CC1=CCCC(=CC2C(C2(C)C)CC1)C(=O)O
4.5 lsomeric SMILES
C/C/1=C\CC/C(=C/[C@@H]2[C@@H](C2(C)C)CC1)/C(=O)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
