3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 1 0 0 0 0 0999 V2000
-2.9690 -2.1872 0.8436 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1280 -0.4231 1.7040 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7238 -1.0902 0.8051 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7433 0.7747 0.2297 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5394 -0.2009 -0.7120 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4196 -0.4702 -0.6884 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7415 0.8318 -0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0856 -0.2393 -0.4791 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8773 -1.5927 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5116 -1.4870 -1.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5840 -0.1152 -1.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4241 2.1731 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5709 0.5389 -0.6872 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6601 1.1923 -0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9254 2.1506 0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2520 -1.0305 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7258 0.3216 1.7123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5214 1.9351 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0196 1.9339 -0.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4564 -0.4332 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8069 -1.0357 -1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4657 -0.9266 0.8090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5498 -0.6201 1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4270 0.2168 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4514 -2.2898 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7679 -2.0462 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9773 -2.4812 -1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3892 -1.2066 -2.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2796 0.5501 -2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0230 -1.0149 -2.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2611 2.6097 -0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9716 2.8632 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5798 0.5860 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6025 1.5944 -1.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7258 1.1913 -0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1195 1.9075 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3259 3.1612 0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8972 -1.7402 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7092 0.3452 2.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0917 0.9868 2.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3292 -0.6890 1.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1185 2.8734 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2222 2.6235 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5321 2.3283 0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5564 -0.6416 -2.5789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8959 -0.9659 -1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5686 -2.1037 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2697 -1.3467 2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7798 0.3301 1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2021 -2.6501 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4092 -1.1840 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 50 1 0 0 0 0
2 22 2 0 0 0 0
3 23 1 0 0 0 0
3 51 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 17 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 18 2 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 20 2 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
18 19 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadeca-10,14-diene-5-carboxylic acid
4.2 InChl
InChI=1S/C20H28O3/c1-18-7-3-8-19(2,17(22)23)15(18)6-9-20-10-13(4-5-16(18)20)14(11-20)12-21/h5,11,13,15,21H,3-4,6-10,12H2,1-2H3,(H,22,23)
4.3 InChlKey
DHJHHWUTSBRYMY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC12CCCC(C1CCC34C2=CCC(C3)C(=C4)CO)(C)C(=O)O
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
