3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
1.9304 0.5519 0.2893 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2697 2.2834 -2.2240 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2103 2.8452 -1.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6275 1.4272 1.9670 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4701 0.5498 0.5370 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1979 1.0976 -0.1751 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0225 0.6815 1.7389 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7985 -0.3824 1.9156 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5498 1.5897 0.0546 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8433 -0.5699 -0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7069 -1.1654 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5356 -1.1177 -1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3169 -2.3857 0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1196 2.2880 -1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1505 -2.3351 -1.6699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0249 -2.9590 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7729 1.0617 0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0291 0.4533 1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2138 -0.1212 0.4824 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4036 -1.4984 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1115 0.7288 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5051 -2.0325 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2130 0.1948 -0.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4097 -1.1859 -0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4871 2.3513 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0414 0.7477 -1.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8579 -0.6381 -2.0533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9967 -2.8769 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9435 -2.8049 -2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4862 -3.9046 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7513 -0.1885 2.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2715 1.4474 1.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7040 -2.1672 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9668 1.8056 -0.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6580 -3.1076 -0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9173 0.8538 -1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6425 2.7585 -2.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2673 -1.6017 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 37 1 0 0 0 0
3 14 2 0 0 0 0
4 17 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
6 9 1 0 0 0 0
6 17 1 0 0 0 0
6 26 1 0 0 0 0
7 8 2 0 0 0 0
8 11 1 0 0 0 0
9 14 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 13 2 0 0 0 0
12 15 1 0 0 0 0
12 27 1 0 0 0 0
13 16 1 0 0 0 0
13 28 1 0 0 0 0
15 16 2 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
21 23 2 0 0 0 0
21 34 1 0 0 0 0
22 24 2 0 0 0 0
22 35 1 0 0 0 0
23 24 1 0 0 0 0
23 36 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(benzotriazol-1-yl)-2-(phenylmethoxycarbonylamino)acetic acid
4.2 InChl
InChI=1S/C16H14N4O4/c21-15(22)14(20-13-9-5-4-8-12(13)18-19-20)17-16(23)24-10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,17,23)(H,21,22)
4.3 InChlKey
BNCGQJZQVLAXAB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC(=O)NC(C(=O)O)N2C3=CC=CC=C3N=N2
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
