3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
5.5188 3.0763 -1.2703 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9143 -2.3929 0.4519 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.2683 1.5136 -0.2568 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5593 -1.2012 -0.7427 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5527 -3.3769 -0.4378 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1412 -2.5240 1.8976 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2297 2.2278 0.6911 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8240 -1.7567 -0.0560 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6146 0.0789 0.4777 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7654 -3.0852 -0.2627 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5015 -3.4549 -0.1158 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8089 0.3918 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4200 0.8884 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9772 -0.9766 -0.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4132 -1.2370 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2342 -2.3407 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3077 2.6651 1.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3217 3.1923 -0.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9277 1.2261 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2253 -1.5244 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1847 0.6870 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3328 -0.6803 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6534 -0.8408 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7870 2.6961 3.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9757 3.2272 -1.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7779 0.1948 0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1061 -0.6650 -1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3546 1.4061 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6828 0.5463 -1.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8072 1.5819 -0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5786 2.1054 -1.5161 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3452 -1.6485 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1160 2.0020 2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7502 3.6651 1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1335 2.9526 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5437 4.1901 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8556 2.2887 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3508 -2.5859 -0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2126 1.7002 3.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3884 3.0520 3.9617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6014 3.3641 2.7064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8215 3.4955 -0.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1954 2.2549 -1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9134 3.9675 -1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4263 0.0806 1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0106 -1.4539 -2.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4421 2.2053 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0288 0.6702 -2.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4675 2.7298 -1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7946 1.3341 -2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7521 2.7370 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8348 -2.4582 0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5534 -0.8214 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2944 -2.0284 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 31 1 0 0 0 0
4 22 1 0 0 0 0
4 32 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 11 2 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 19 2 0 0 0 0
14 20 2 0 0 0 0
15 16 2 0 0 0 0
17 24 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 25 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 29 2 0 0 0 0
27 46 1 0 0 0 0
28 30 2 0 0 0 0
28 47 1 0 0 0 0
29 30 1 0 0 0 0
29 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-chlorophenyl)sulfonyl-N,N-diethyl-7,8-dimethoxytriazolo[1,5-a]quinazolin-5-amine
4.2 InChl
InChI=1S/C21H22ClN5O4S/c1-5-26(6-2)19-15-11-17(30-3)18(31-4)12-16(15)27-20(23-19)21(24-25-27)32(28,29)14-9-7-13(22)8-10-14/h7-12H,5-6H2,1-4H3
4.3 InChlKey
TYNZGYMGTTUYKZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)C1=NC2=C(N=NN2C3=CC(=C(C=C31)OC)OC)S(=O)(=O)C4=CC=C(C=C4)Cl
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
