3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-7.5430 -1.5453 0.9043 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.0241 -1.4771 -1.2264 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.0124 -2.0616 -0.6041 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3996 0.6404 1.4746 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6643 0.1206 -0.3938 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4687 -2.2248 0.4503 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3692 0.7256 -0.0306 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0530 -0.1913 -0.5967 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5248 0.9880 -1.1044 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7388 1.2831 -1.0789 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2931 1.4669 0.7977 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7282 1.1066 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0296 2.9673 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6243 -0.4454 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9078 0.3728 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5226 0.4870 1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2566 1.3947 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2832 -0.8300 0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8581 -1.1578 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8452 0.1553 1.1508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5792 1.0631 -1.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3734 0.4434 -0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6593 0.3919 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2236 -1.7037 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0148 0.7413 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5693 -1.3432 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9655 -0.1207 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0501 -1.2472 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0846 1.1854 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6663 0.4708 -0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1254 3.3264 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0130 3.2089 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7292 3.5369 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2890 -0.1737 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3902 -1.5017 -0.5055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1262 0.2572 2.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6529 1.8732 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4549 -0.3207 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9852 1.2888 -2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9276 -2.6594 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3402 1.6920 -0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3084 -2.0139 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0140 0.1624 0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
4 15 2 0 0 0 0
5 22 1 0 0 0 0
5 28 1 0 0 0 0
6 19 2 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
9 10 2 0 0 0 0
10 23 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
18 24 2 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
24 40 1 0 0 0 0
25 27 1 0 0 0 0
25 41 1 0 0 0 0
26 27 2 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(1S)-1-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
4.2 InChl
InChI=1S/C18H15F3N4O3/c1-11(12-6-8-13(9-7-12)28-18(19,20)21)22-16(26)10-25-17(27)14-4-2-3-5-15(14)23-24-25/h2-9,11H,10H2,1H3,(H,22,26)/t11-/m0/s1
4.3 InChlKey
JZGLECLGVQRPPI-NSHDSACASA-N
4.4 Canonical SMILES
CC(C1=CC=C(C=C1)OC(F)(F)F)NC(=O)CN2C(=O)C3=CC=CC=C3N=N2
4.5 lsomeric SMILES
C[C@@H](C1=CC=C(C=C1)OC(F)(F)F)NC(=O)CN2C(=O)C3=CC=CC=C3N=N2
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
