3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 1 0 0 0 0 0999 V2000
1.2562 1.9883 -0.3081 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3338 -2.0636 -1.2294 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1287 -2.2863 1.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7758 -0.6843 0.7523 N 0 0 2 0 0 0 0 0 0 0 0 0
0.7383 -0.8124 -0.2905 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5046 -0.6915 -1.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9699 -0.5703 -1.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0187 -1.1796 0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3589 0.2222 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4396 -1.3835 1.9861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6907 -0.1725 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0365 1.5810 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6953 0.7870 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0411 2.5404 -0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3705 2.1433 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0604 -1.5815 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0130 2.1635 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3364 -1.8322 -0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1973 0.1416 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3638 -1.6109 -2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6241 -1.0957 -1.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2794 0.4799 -1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0316 -2.2750 0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9011 -0.8473 0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2346 -1.2485 2.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2953 -2.4587 1.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5244 -0.9741 2.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7349 0.4901 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7955 3.5988 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1526 2.8903 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0237 1.7738 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5468 1.7058 1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0988 3.2385 1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5806 -3.0128 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 17 1 0 0 0 0
2 16 1 0 0 0 0
2 34 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methoxy-2-[(2R)-1-methylpyrrolidin-2-yl]benzoic acid
4.2 InChl
InChI=1S/C13H17NO3/c1-14-8-4-6-10(14)12-9(13(15)16)5-3-7-11(12)17-2/h3,5,7,10H,4,6,8H2,1-2H3,(H,15,16)/t10-/m1/s1
4.3 InChlKey
KSDSOLUELYYOMM-SNVBAGLBSA-N
4.4 Canonical SMILES
CN1CCC[C@@H]1C2=C(C=CC=C2OC)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
