3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
0.6809 -0.3539 -0.6807 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4614 -1.0592 1.5098 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5257 0.4441 -0.1936 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0384 -0.5967 -0.5866 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8583 -1.7432 -0.7214 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5434 -1.8003 -0.9036 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1508 0.1770 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0122 0.2737 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4611 -0.3471 0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7361 -0.8289 0.8454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2057 0.9181 -0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1719 -0.4833 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3764 -1.0939 1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8460 0.6531 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9910 1.6028 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0137 -0.6304 0.4691 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5030 -0.6148 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9802 1.7840 -0.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4036 0.0967 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2263 2.1698 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4113 1.4325 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4455 -1.4167 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4959 1.7018 -1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0657 -1.8803 1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1292 1.2508 -1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0707 2.1715 0.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7083 -0.8011 1.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1648 -1.5455 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4525 -0.3489 -0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4428 2.5378 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0444 1.9050 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8489 1.9980 -1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3281 -0.4677 -0.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2645 3.2045 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3546 1.9025 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
5 6 2 0 0 0 0
5 12 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 15 2 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
11 14 2 0 0 0 0
11 23 1 0 0 0 0
12 19 2 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 20 1 0 0 0 0
15 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 21 1 0 0 0 0
19 33 1 0 0 0 0
20 21 2 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzotriazol-1-yl 4-(dimethylamino)benzoate
4.2 InChl
InChI=1S/C15H14N4O2/c1-18(2)12-9-7-11(8-10-12)15(20)21-19-14-6-4-3-5-13(14)16-17-19/h3-10H,1-2H3
4.3 InChlKey
UOITWBIZHQLMTH-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC=C(C=C1)C(=O)ON2C3=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
