3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
2.3078 1.4057 1.8104 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5744 0.8763 -1.2618 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1838 -1.1557 -0.0121 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1857 0.4965 0.2438 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7310 -0.3270 1.2341 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9540 0.1906 -0.8045 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6437 0.1086 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4392 -2.4273 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8884 0.5371 1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1202 1.1300 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7743 -1.2517 -0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0547 -2.4105 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6591 -1.5875 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5533 1.2789 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4649 0.1335 1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2203 1.1891 -1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6966 1.8136 -1.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2045 1.5622 0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2246 -0.8819 2.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6446 0.0868 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6003 -2.6315 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8434 -3.2934 0.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4929 1.2648 2.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6183 -0.0830 2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8372 -1.5202 -0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4244 -1.1775 -1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2420 -2.4201 0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4761 -3.3484 -0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8079 -2.3771 0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4294 -0.8497 0.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9367 -2.0142 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3857 1.9353 0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5290 -0.0793 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0927 -0.5994 1.9410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1407 2.2075 -0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6955 1.1864 -1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9342 2.4253 -2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5314 2.4682 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0661 1.0754 -2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9496 2.0087 1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1030 1.2737 -0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 40 1 0 0 0 0
2 16 1 0 0 0 0
2 41 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 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
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 14 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 14 2 0 0 0 0
10 17 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 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
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,7S,8R)-3-(hydroxymethyl)-7,9-dimethyl-3-tricyclo[5.4.0.02,8]undec-9-enyl]methanol
4.2 InChl
InChI=1S/C15H24O2/c1-10-4-5-11-13-12(10)14(11,2)6-3-7-15(13,8-16)9-17/h4,11-13,16-17H,3,5-9H2,1-2H3/t11-,12+,13-,14+/m1/s1
4.3 InChlKey
LJZYYCCZNUEOGH-RQJABVFESA-N
4.4 Canonical SMILES
CC1=CC[C@@H]2[C@@H]3[C@H]1[C@]2(CCCC3(CO)CO)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
