3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
2.1935 -1.8367 0.5948 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.2322 -0.0715 1.8366 S 0 0 0 0 0 0 0 0 0 0 0 0
6.3208 1.3861 2.0207 P 0 0 0 0 0 0 0 0 0 0 0 0
3.5034 -1.3356 0.9453 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2744 -2.3059 1.6065 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4296 0.3932 -1.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0795 1.4312 0.9861 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0996 2.7771 1.7488 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2960 0.2784 1.3594 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9474 1.1288 3.4513 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6457 2.2806 -2.5932 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8777 -0.5511 -0.5613 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7707 1.3329 -1.9665 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5694 1.8840 1.5840 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4422 -3.1645 -0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3586 -0.6087 -0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2867 -2.6432 -1.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1688 -4.3155 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0778 -3.6373 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0674 0.3622 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0318 -0.6131 -0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7109 0.3597 -1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3847 1.3261 -1.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0062 1.3454 -1.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0988 0.4111 -1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0509 1.6694 -1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9930 2.2237 -2.6024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1636 -0.5029 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3552 1.6707 -0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6572 0.7081 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9360 -1.6577 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9504 0.7597 1.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7084 -0.4143 1.1063 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2189 -1.6342 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7657 1.5639 2.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2275 -2.1947 -1.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5524 -3.4696 -2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7547 -1.9154 -2.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1445 -3.9982 0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3393 -5.1529 -0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 -4.6949 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5816 -2.8959 -1.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1944 -4.5349 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3978 -3.8990 -0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5798 -1.3694 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9198 2.0735 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2454 1.8664 -2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4241 2.4654 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5237 -1.4973 -0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5021 2.9800 -3.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8596 2.6346 -0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0065 0.8735 -0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0608 1.6158 0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5512 -2.5995 -0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8164 -2.5396 0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4255 2.2920 2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8683 3.0085 2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0950 -0.0054 1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 33 1 0 0 0 0
2 35 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 10 2 0 0 0 0
6 20 1 0 0 0 0
6 26 1 0 0 0 0
7 29 1 0 0 0 0
8 57 1 0 0 0 0
9 58 1 0 0 0 0
11 24 1 0 0 0 0
11 27 2 0 0 0 0
12 25 1 0 0 0 0
12 28 1 0 0 0 0
12 49 1 0 0 0 0
13 25 2 0 0 0 0
13 27 1 0 0 0 0
14 32 1 0 0 0 0
14 35 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 24 2 0 0 0 0
23 46 1 0 0 0 0
26 29 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 32 1 0 0 0 0
30 53 1 0 0 0 0
31 34 2 0 0 0 0
31 54 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 55 1 0 0 0 0
35 56 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]oxyethyl dihydrogen phosphate
4.2 InChl
InChI=1S/C21H23N4O7PS2/c1-21(2,3)35(29,30)19-9-14-15(10-17(19)31-6-7-32-33(26,27)28)22-11-23-20(14)25-13-4-5-18-16(8-13)24-12-34-18/h4-5,8-12H,6-7H2,1-3H3,(H,22,23,25)(H2,26,27,28)
4.3 InChlKey
MJLYDVMFNHZMLV-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)OCCOP(=O)(O)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
