3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
3.0050 -1.8595 0.7446 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.5622 -1.0277 -0.2120 S 0 0 0 0 0 0 0 0 0 0 0 0
4.4083 -1.6366 1.0108 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1671 -2.5706 1.6831 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3309 0.6766 -0.2215 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8161 1.4724 -1.1901 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9319 0.2086 0.9810 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4046 3.3600 -0.3373 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7358 2.4498 0.2926 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9751 0.2238 -1.8143 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9027 -2.7029 -0.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2413 -0.3044 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5391 -4.0889 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6549 -1.8820 -1.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4294 -2.8384 -1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9867 0.7821 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8705 -0.1638 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2479 1.0704 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3601 2.0062 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9900 2.1750 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1179 1.2774 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1680 1.5400 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2794 -0.1153 0.7575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9262 3.4332 -0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6177 1.2564 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8877 0.2516 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9978 -0.7981 1.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2425 -0.0737 -0.6744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9443 -0.7605 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3396 -1.1321 1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1998 -0.2290 -1.6804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4950 -4.6412 -1.6372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5924 -4.0186 -0.3978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0272 -4.6900 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7078 -2.4380 -2.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6866 -1.6689 -1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1586 -0.9372 -2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3325 -3.4655 -2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9684 -1.8793 -1.4765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8309 -3.3092 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2923 -1.0189 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9429 2.8487 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5225 -0.2948 1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9499 2.5859 0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9955 1.3729 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3917 4.3905 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8659 0.2121 0.4155 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2876 1.9135 0.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3361 0.7727 -1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5237 -1.0826 2.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8944 -1.6653 2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7506 1.2801 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9445 -0.1059 -2.4548 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 29 1 0 0 0 0
2 31 1 0 0 0 0
5 16 1 0 0 0 0
5 22 1 0 0 0 0
6 25 1 0 0 0 0
6 52 1 0 0 0 0
7 21 1 0 0 0 0
7 23 1 0 0 0 0
7 43 1 0 0 0 0
8 20 1 0 0 0 0
8 24 2 0 0 0 0
9 21 2 0 0 0 0
9 24 1 0 0 0 0
10 28 1 0 0 0 0
10 31 2 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
19 42 1 0 0 0 0
22 25 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 28 1 0 0 0 0
26 49 1 0 0 0 0
27 30 2 0 0 0 0
27 50 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
30 51 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethanol
4.2 InChl
InChI=1S/C21H22N4O4S2/c1-21(2,3)31(27,28)19-9-14-15(10-17(19)29-7-6-26)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-30-18/h4-5,8-12,26H,6-7H2,1-3H3,(H,22,23,25)
4.3 InChlKey
UHDOJINBFLDQJM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)S(=O)(=O)C1=C(C=C2C(=C1)C(=NC=N2)NC3=CC4=C(C=C3)SC=N4)OCCO
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
