3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-1.0621 -1.7696 1.5343 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.7952 -0.2916 -1.5883 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.6289 1.3552 -0.1869 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.5564 1.4275 -2.0771 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3164 2.6437 1.2347 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1381 -3.9686 -1.1230 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4941 -2.4805 -1.6402 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 0.3715 1.5657 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3387 -0.7725 1.2890 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5422 0.7595 1.3748 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5723 0.2099 2.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7468 0.4845 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0454 1.6510 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3190 -0.7395 0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9311 1.6072 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6965 -0.1308 1.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6016 0.1097 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5172 -1.2858 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0479 -2.0348 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8060 0.5080 -1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3972 2.8518 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7228 0.7260 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7173 -0.0624 -0.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5123 -2.0839 0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1567 1.7058 -1.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4539 2.8754 -1.5084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6114 -1.4489 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9013 0.5923 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4515 -2.8100 -0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8507 -0.5522 3.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4329 1.1510 3.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9662 -2.6524 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1135 -1.8705 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3711 -0.3788 -1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8629 3.7752 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8064 1.8096 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4361 -3.1669 0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9770 1.7256 -2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7285 3.8055 -1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3824 -2.0662 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7740 -4.5069 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
4 28 1 0 0 0 0
5 15 2 0 0 0 0
6 29 1 0 0 0 0
6 41 1 0 0 0 0
7 29 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
9 14 2 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 20 2 0 0 0 0
13 15 1 0 0 0 0
13 21 2 0 0 0 0
14 19 1 0 0 0 0
17 18 2 0 0 0 0
17 22 1 0 0 0 0
18 24 1 0 0 0 0
19 29 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 25 1 0 0 0 0
20 34 1 0 0 0 0
21 26 1 0 0 0 0
21 35 1 0 0 0 0
22 23 2 0 0 0 0
22 36 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
24 27 2 0 0 0 0
24 37 1 0 0 0 0
25 26 2 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-oxo-3-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phthalazin-1-yl]acetic acid
4.2 InChl
InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)
4.3 InChlKey
BCSVCWVQNOXFGL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=NN(C2=O)CC3=NC4=C(S3)C=CC(=C4)C(F)(F)F)CC(=O)O
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
