3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 0 0 0 0 0 0999 V2000
-4.5373 1.3989 -1.2832 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.6257 2.2572 -2.0290 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7043 0.8439 -1.9558 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4688 -1.4355 -1.5439 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9180 0.8332 -0.8528 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1613 -0.6933 0.4017 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4624 -3.1450 1.0150 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0594 2.2370 0.1116 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0290 1.4134 1.4316 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1072 2.6315 1.3652 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5370 -0.8536 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1784 -2.0558 0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6297 0.0701 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2626 0.2092 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5455 -2.1951 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2713 -1.1321 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6288 0.4384 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9548 0.4872 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6753 1.6389 0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5592 -0.5443 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3297 -3.2888 2.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8470 -4.1250 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8900 -0.4331 -0.8275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0056 1.7240 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6138 0.7025 -0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8151 2.4648 1.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0699 2.7821 1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6536 -2.5641 -1.8560 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9023 0.3336 0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7649 1.1432 -0.6131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3180 -1.5710 0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0567 -3.1267 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3362 -1.2609 -0.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9603 -1.4083 -0.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9510 -4.2785 2.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2980 -3.1612 2.9462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6365 -2.5399 2.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1155 -4.7405 0.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3194 -3.6405 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6087 -4.7910 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5878 2.6064 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9740 1.9961 0.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3630 3.2680 2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5162 3.6294 1.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7944 2.0231 1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1779 3.1409 0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3307 -3.0924 -0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8139 -2.2895 -2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2764 -3.2625 -2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8490 0.8632 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7706 -0.7416 0.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8888 0.5041 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
4 23 1 0 0 0 0
4 28 1 0 0 0 0
5 25 1 0 0 0 0
5 29 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
6 31 1 0 0 0 0
7 12 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 27 1 0 0 0 0
8 42 1 0 0 0 0
9 17 2 0 0 0 0
9 26 1 0 0 0 0
10 19 1 0 0 0 0
10 26 2 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 30 1 0 0 0 0
15 16 2 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 24 2 0 0 0 0
20 23 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(6,7-dimethoxyquinazolin-4-yl)amino]-4-(dimethylamino)-N-methylbenzenesulfonamide
4.2 InChl
InChI=1S/C19H23N5O4S/c1-20-29(25,26)12-6-7-16(24(2)3)15(8-12)23-19-13-9-17(27-4)18(28-5)10-14(13)21-11-22-19/h6-11,20H,1-5H3,(H,21,22,23)
4.3 InChlKey
YUSROMRPOFFTMX-UHFFFAOYSA-N
4.4 Canonical SMILES
CNS(=O)(=O)C1=CC(=C(C=C1)N(C)C)NC2=NC=NC3=CC(=C(C=C32)OC)OC
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
