3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
2.4632 -2.2821 -2.7699 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0447 -1.3328 2.4740 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2123 0.1572 -1.2233 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9280 -0.1875 -1.3121 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1772 -1.0857 -2.1012 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2838 -3.0290 -0.0867 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7927 -3.0777 -0.8448 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7807 -0.8996 0.3106 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8497 -0.5202 -0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3841 -1.6714 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8995 -1.0861 -1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0315 0.9436 -2.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1546 -2.0158 -0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0504 0.1064 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3832 2.1694 -1.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1525 -2.2211 1.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7946 -0.4573 1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3548 -1.6030 1.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0395 2.4163 -1.8717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1372 3.0370 -0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9748 -2.1281 -1.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5616 3.5524 -1.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5363 4.1732 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1868 4.4308 -0.5463 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7485 -2.1663 -1.4944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6218 -0.8306 -0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4323 0.1490 1.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5738 -0.0956 2.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9667 1.4087 0.9767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2404 0.9475 3.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6332 2.4518 1.8408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7700 2.2212 2.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1725 -1.4746 3.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0883 1.1214 -2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5638 0.6712 -3.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4211 0.9840 -0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8213 -3.1130 1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7343 0.0033 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9517 -2.0232 2.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5544 1.7428 -2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1918 2.8662 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6125 3.7526 -1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1197 4.8593 0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2814 5.3151 -0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6662 -2.9973 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7344 -2.2269 -1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3656 -1.8011 0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6389 1.6727 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5769 0.8450 3.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0436 3.4445 1.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5102 3.0346 3.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7290 -0.8622 3.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6932 -1.2872 4.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1562 -2.5190 3.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 25 1 0 0 0 0
2 28 1 0 0 0 0
2 33 1 0 0 0 0
3 26 2 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 11 1 0 0 0 0
5 21 2 0 0 0 0
6 7 2 0 0 0 0
6 13 1 0 0 0 0
7 21 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 47 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 13 2 0 0 0 0
12 15 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 18 2 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 23 2 0 0 0 0
20 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 26 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
29 31 1 0 0 0 0
29 48 1 0 0 0 0
30 32 1 0 0 0 0
30 49 1 0 0 0 0
31 32 2 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2-methoxyphenyl)acetamide
4.2 InChl
InChI=1S/C25H21N5O2S/c1-32-21-14-8-6-12-19(21)26-22(31)16-33-25-27-24-23(28-29-25)18-11-5-7-13-20(18)30(24)15-17-9-3-2-4-10-17/h2-14H,15-16H2,1H3,(H,26,31)
4.3 InChlKey
ACQJWOPKOGJTNX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1NC(=O)CSC2=NC3=C(C4=CC=CC=C4N3CC5=CC=CC=C5)N=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
