3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
-0.0881 0.3901 0.3333 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1851 1.3102 -1.4694 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0877 1.8172 -0.1176 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9670 2.4287 0.4262 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6274 0.8818 0.3322 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9668 -0.1098 -0.8088 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2789 0.3499 0.8579 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7734 -1.0884 -0.7822 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4335 -1.1701 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2010 0.6476 -0.2057 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5282 -0.3572 -1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7936 0.8023 1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3201 -0.7216 -0.4428 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9590 0.3124 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1360 0.5386 -0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2472 -0.3772 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5095 0.1122 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0090 -1.7516 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5338 -0.7728 0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0333 -2.6367 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7895 1.5421 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2957 -2.1473 0.5111 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5382 1.9048 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0427 0.4112 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0156 0.6779 1.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9680 -2.0437 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2326 -1.5951 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5077 -1.7210 0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2505 1.6888 -0.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7472 0.1532 -2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7235 -1.0748 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5921 0.0977 2.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0044 1.7749 1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9319 -0.9099 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2068 -1.6762 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7639 -0.1113 1.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3727 1.1382 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0333 -2.1533 -0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5245 -0.4235 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8478 -3.7068 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0922 -2.8366 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2677 2.7815 -0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 15 2 0 0 0 0
3 21 1 0 0 0 0
3 42 1 0 0 0 0
4 21 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(8-tricyclo[5.2.1.02,6]decanyloxycarbonyl)benzoic acid
4.2 InChl
InChI=1S/C18H20O4/c19-17(20)13-4-1-2-5-14(13)18(21)22-16-9-10-8-15(16)12-7-3-6-11(10)12/h1-2,4-5,10-12,15-16H,3,6-9H2,(H,19,20)
4.3 InChlKey
DILXHIQZGJKWQB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2C(C1)C3CC2CC3OC(=O)C4=CC=CC=C4C(=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
