3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 55 0 0 0 0 0 0 0999 V2000
-0.7897 -3.4587 -0.6374 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.2905 0.3275 -1.5650 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6175 5.0847 0.7531 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4993 0.2862 0.0771 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4142 -1.1443 0.0685 N 0 3 0 0 0 0 0 0 0 0 0 0
1.7789 0.7154 0.0428 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6931 -1.6399 0.0271 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1226 2.3713 -0.9570 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9498 3.5936 -0.3611 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8239 -1.5048 0.6910 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5460 1.1912 0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8320 1.7752 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6560 3.0192 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7749 0.8584 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3699 2.4345 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4220 3.3501 0.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7191 -1.9096 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1303 1.4214 -1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7673 3.9887 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4441 -0.4610 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4296 -3.6230 -0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8093 -2.4735 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8525 -0.5891 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3163 -4.6920 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1237 -2.3938 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6110 -4.5875 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0115 -3.4543 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7699 0.4380 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2372 0.3045 -0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8016 -0.8757 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0236 1.3617 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1904 -1.0024 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4125 1.2350 0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9958 0.0529 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8934 -0.0282 -1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5728 2.7174 1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2614 4.3121 1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0422 2.1996 -1.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7586 4.2064 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2195 -1.6119 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0106 -5.5798 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4470 -1.5122 1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3131 -5.4037 0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0227 -3.3906 1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4030 1.4620 0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2127 -1.7129 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5843 2.2884 0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6454 -1.9208 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0398 2.0565 0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0771 -0.0452 -0.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 18 2 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
5 7 2 0 0 0 0
5 17 1 0 0 0 0
6 20 2 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 38 1 0 0 0 0
9 19 1 0 0 0 0
9 39 1 0 0 0 0
10 17 2 0 0 0 0
10 22 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
14 35 1 0 0 0 0
15 16 2 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
23 28 2 3 0 0 0
23 40 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
26 27 2 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
28 29 1 0 0 0 0
28 45 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 46 1 0 0 0 0
31 33 2 0 0 0 0
31 47 1 0 0 0 0
32 34 2 0 0 0 0
32 48 1 0 0 0 0
33 34 1 0 0 0 0
33 49 1 0 0 0 0
34 50 1 0 0 0 0
M CHG 1 5 1
4. 国际命名与标识
4.1 IUPAC Name
6-[3-(1,3-benzothiazol-2-yl)-5-(2-phenylethenyl)tetrazol-3-ium-2-yl]-2,3-dihydrophthalazine-1,4-dione
4.2 InChl
InChI=1S/C24H15N7O2S/c32-22-17-12-11-16(14-18(17)23(33)27-26-22)30-28-21(13-10-15-6-2-1-3-7-15)29-31(30)24-25-19-8-4-5-9-20(19)34-24/h1-14H,(H,28,29)/p+1
4.3 InChlKey
BEIGFKLRGRRJJA-UHFFFAOYSA-O
4.4 Canonical SMILES
C1=CC=C(C=C1)C=CC2=NN([N+](=N2)C3=NC4=CC=CC=C4S3)C5=CC6=C(C=C5)C(=O)NNC6=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
