3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 0 0 0 0 0 0999 V2000
3.8610 2.6262 -1.3636 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.6225 -6.8006 0.0312 S 0 0 0 0 0 0 0 0 0 0 0 0
7.9019 -0.5640 -2.9325 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.6097 -0.5088 0.1919 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8035 -6.4345 1.1743 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6910 -7.7757 0.1693 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7359 1.0171 1.0202 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8618 -3.4729 -0.2672 N 1 0 0 0 0 0 0 0 0 0 0 0
-0.6798 2.2589 0.9621 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7679 5.4897 -0.5648 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7692 4.5384 0.3878 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3189 -4.6972 0.2915 C 1 0 0 0 0 0 0 0 0 0 0 0
-2.3070 -5.3244 -0.6532 C 1 0 0 0 0 0 0 0 0 0 0 0
-4.8077 -2.8543 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4036 -1.6115 0.1658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6768 1.7885 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3462 0.5124 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7185 3.1610 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3653 1.9145 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6389 -1.3054 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6016 0.0739 -0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3770 4.2927 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3393 2.9016 -0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4088 3.3548 0.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5308 -7.3785 -1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6891 4.1379 -0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6892 1.9482 0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4973 5.5476 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5095 2.3846 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2294 1.2036 2.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4100 1.3315 0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8699 2.0763 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5897 0.8950 2.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0722 -0.3686 1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4136 -0.5536 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5369 -0.4705 -0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5373 -0.8094 1.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7838 -0.6431 -1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7842 -0.9823 0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9075 -0.8989 -0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1283 -5.4128 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8356 -4.4931 1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4745 -4.6404 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7776 -5.5920 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2988 -2.6381 1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6134 -3.5648 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1024 -2.8192 -0.4585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8397 1.0456 0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4645 -1.9889 -0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4006 0.6609 -1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3637 2.8436 -1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0583 -8.2999 -0.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1156 -7.5735 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2275 -6.6160 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2295 4.9939 -1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2186 1.7095 1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0949 2.9533 -0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6022 0.8598 2.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0121 6.5146 -0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9963 0.3227 2.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0897 -0.7214 2.0720 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3273 -0.9673 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6684 -0.2734 -1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4564 -0.8752 2.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6592 -1.1812 1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8782 -1.0333 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 5 2 0 0 0 0
2 6 2 0 0 0 0
2 13 1 0 0 0 0
2 25 1 0 0 0 0
3 38 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
7 31 1 0 0 0 0
7 34 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 47 1 0 0 0 0
9 24 1 0 0 0 0
9 27 1 0 0 0 0
9 56 1 0 0 0 0
10 22 1 0 0 0 0
10 28 2 0 0 0 0
11 24 2 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 15 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 20 2 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
16 23 1 0 0 0 0
17 21 2 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
22 26 1 0 0 0 0
23 26 2 0 0 0 0
23 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 59 1 0 0 0 0
29 32 1 0 0 0 0
29 57 1 0 0 0 0
30 33 2 0 0 0 0
30 58 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
33 60 1 0 0 0 0
34 35 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
35 36 2 0 0 0 0
35 37 1 0 0 0 0
36 38 1 0 0 0 0
36 63 1 0 0 0 0
37 39 2 0 0 0 0
37 64 1 0 0 0 0
38 40 2 0 0 0 0
39 40 1 0 0 0 0
39 65 1 0 0 0 0
40 66 1 0 0 0 0
M ISO 3 8 15 12 13 13 13
4. 国际命名与标识
4.1 IUPAC Name
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonyl(1,2-13C2)ethyl(15N)amino)methyl]furan-2-yl]quinazolin-4-amine
4.2 InChl
InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)/i11+1,12+1,32+1
4.3 InChlKey
BCFGMOOMADDAQU-GROHAHKRSA-N
4.4 Canonical SMILES
CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl
4.5 lsomeric SMILES
CS(=O)(=O)[13CH2][13CH2][15NH]CC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl
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
