3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-3.3372 0.3119 0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1694 -1.6720 0.0211 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1876 -0.2216 1.4168 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5732 -0.4024 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6632 -1.2931 1.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7002 0.6282 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6068 -1.2402 -1.2964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0022 0.4062 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4026 0.6304 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2132 -0.4516 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2652 -0.1761 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7174 0.0269 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1322 1.7949 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4124 -0.2597 -0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2727 2.0192 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0053 2.6014 0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6710 -0.8387 -0.8708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8606 0.0310 -2.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1887 -1.1096 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4141 -0.7849 1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0489 -2.1959 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3651 -0.7441 2.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6922 -1.6429 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6094 1.2997 -0.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6497 1.2620 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6866 0.1541 -0.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2827 -0.6491 -2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9811 -2.1358 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6252 -1.5950 -1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3711 -1.2589 0.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0983 2.2911 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1492 2.6619 0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0954 3.6828 0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2606 -1.0845 -1.7497 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5555 -0.2689 -3.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6774 1.1034 -2.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9284 -0.5189 -2.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1674 -1.5605 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7724 -0.9759 2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 10 1 0 0 0 0
2 10 2 0 0 0 0
3 12 1 0 0 0 0
3 20 2 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
5 21 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
11 30 1 0 0 0 0
12 14 2 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3-(3-methylpyridin-2-yl)benzoate
4.2 InChl
InChI=1S/C17H19NO2/c1-12-7-6-10-18-15(12)13-8-5-9-14(11-13)16(19)20-17(2,3)4/h5-11H,1-4H3
4.3 InChlKey
VNFCTMXMAKNWDJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N=CC=C1)C2=CC(=CC=C2)C(=O)OC(C)(C)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
