3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
3.8276 1.3160 -1.0583 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9464 2.4479 0.3841 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4682 0.3548 1.2347 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7130 -0.3698 -0.1971 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0388 -1.6540 -0.4007 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8647 -0.3764 -0.4671 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3560 -1.6518 -0.5649 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8525 0.6377 1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7333 -0.2631 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7781 0.8603 0.4463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1833 0.1150 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5932 1.2900 0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1072 -1.4966 1.2763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4089 0.0380 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8096 1.7992 0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0619 -0.4899 0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1250 1.3881 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3774 -0.9010 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0075 -0.7404 -1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9312 -2.3520 0.5447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3813 -1.9739 -0.7202 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8311 0.4007 -0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3329 1.6212 -2.3564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9892 0.4662 2.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0863 1.6928 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1214 -0.5544 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7625 -1.8054 2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6094 2.8552 0.5993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2859 -1.2491 0.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8897 2.1582 0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5575 -1.9605 -0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3953 -0.5151 -2.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2219 -3.3127 0.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0227 -2.6410 -1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8764 1.4721 -0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9507 2.6115 -2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9580 0.9210 -3.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4259 1.6919 -2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 23 1 0 0 0 0
2 12 2 0 0 0 0
3 8 1 0 0 0 0
3 12 1 0 0 0 0
3 26 1 0 0 0 0
4 5 1 0 0 0 0
4 14 1 0 0 0 0
4 22 1 0 0 0 0
5 7 2 0 0 0 0
6 7 1 0 0 0 0
6 22 2 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 12 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 19 2 0 0 0 0
13 20 1 0 0 0 0
13 27 1 0 0 0 0
14 17 2 0 0 0 0
14 18 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 30 1 0 0 0 0
18 31 1 0 0 0 0
19 21 1 0 0 0 0
19 32 1 0 0 0 0
20 21 2 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2-methoxyphenyl)methyl]-4-(tetrazol-1-yl)benzamide
4.2 InChl
InChI=1S/C16H15N5O2/c1-23-15-5-3-2-4-13(15)10-17-16(22)12-6-8-14(9-7-12)21-11-18-19-20-21/h2-9,11H,10H2,1H3,(H,17,22)
4.3 InChlKey
XDZWZFXBCHTAPG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1CNC(=O)C2=CC=C(C=C2)N3C=NN=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
