3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
2.6681 1.3333 1.6017 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0627 2.6625 0.6787 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7468 1.1795 -1.7408 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6092 0.8284 0.3361 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0636 0.2797 0.2379 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7020 -1.0457 -0.5873 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2527 0.4354 -0.5468 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5072 -1.5636 0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6914 -0.7189 1.3806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1608 -0.3201 -0.6959 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2060 -1.7497 -1.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7128 -1.6506 -1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2607 1.4165 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7698 -1.3201 1.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2485 -3.0778 0.9917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5679 1.5620 0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6282 0.6424 -1.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6647 1.1065 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7359 -1.1792 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0726 0.7914 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5504 -1.3487 1.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4182 -0.1803 2.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0563 -0.5378 -0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0175 -1.2964 -2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0769 -2.8036 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0089 -2.4590 -0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2710 -1.8515 -2.2578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2343 1.4536 1.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0597 2.4399 -0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6782 -1.8154 2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6630 -1.7255 1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9484 -0.2729 1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0698 -3.6482 0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1703 -3.3788 2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6762 -3.4076 0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8443 0.8461 -2.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9699 1.5969 -1.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4755 0.2084 -2.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0133 2.1584 2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6513 0.9797 -2.0634 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 18 1 0 0 0 0
3 40 1 0 0 0 0
4 18 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 18 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 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
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,2R,5R,8R)-8-(carboxymethyl)-2,6,6-trimethylbicyclo[3.2.1]octane-1-carboxylic acid
4.2 InChl
InChI=1S/C14H22O4/c1-8-4-5-9-10(6-11(15)16)14(8,12(17)18)7-13(9,2)3/h8-10H,4-7H2,1-3H3,(H,15,16)(H,17,18)/t8-,9-,10-,14-/m1/s1
4.3 InChlKey
QOWHOVXXTGRTKU-NZHONMPCSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@H]2[C@H]([C@]1(CC2(C)C)C(=O)O)CC(=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
