3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
-4.7911 -1.7961 -0.0959 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9085 -3.0071 -0.5264 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0716 -0.6468 -0.1768 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2882 -1.0889 0.3102 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1031 2.8184 -0.6741 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1685 2.4959 0.3974 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4554 0.0014 0.8852 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7311 -0.7574 0.3319 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0802 0.4542 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8604 1.3158 0.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0658 1.5029 -0.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0223 -0.1730 0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4490 -1.9801 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9372 3.3761 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9282 -0.2767 1.6574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4773 -0.2284 -0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2888 -0.4358 1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8382 -0.3876 -0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7439 -0.4912 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4682 -0.6955 -1.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6283 0.0271 1.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0319 -0.5767 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0833 0.8260 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0738 0.1698 -1.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0136 -1.2501 -0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8468 3.2989 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7147 4.4247 -0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5886 -0.2347 2.6888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7911 -0.1483 -1.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9898 -0.5159 2.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1233 -0.4223 -2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2807 -2.5876 -0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5557 -0.8225 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2480 0.2450 -2.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0370 -1.5617 -2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 32 1 0 0 0 0
2 13 2 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 25 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 14 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 21 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 2 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
14 27 1 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6S)-4-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid
4.2 InChl
InChI=1S/C14H15N3O3/c1-20-9-4-2-8(3-5-9)12-13-10(15-7-16-13)6-11(17-12)14(18)19/h2-5,7,11-12,17H,6H2,1H3,(H,15,16)(H,18,19)/t11-,12?/m0/s1
4.3 InChlKey
PFPSNQLRSLWTFM-PXYINDEMSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2C3=C(C[C@H](N2)C(=O)O)NC=N3
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
