3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 76 0 1 0 0 0 0 0999 V2000
-2.0633 -0.6856 0.1181 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0001 -0.8438 0.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3096 2.2752 -0.0057 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8842 -3.9155 -0.3497 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1798 0.1589 -0.7283 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4664 1.9641 -0.8707 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2697 3.7355 -0.2603 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1838 2.2365 1.3778 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5037 -2.1952 -1.0647 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6969 -3.1288 -2.2579 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7779 -3.0920 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5327 -4.2859 -1.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1340 -1.5393 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3348 1.2247 -0.5423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8547 -1.2500 -0.7312 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9533 1.3346 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2484 0.4031 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1080 0.2119 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7476 1.6957 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1640 2.3365 -0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4403 0.6516 -0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4709 2.6521 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8923 2.8003 0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3227 -1.7128 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9576 -1.6566 -1.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1476 1.9201 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6017 3.6015 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6063 -0.2265 -1.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5642 -2.8800 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5945 -0.9694 1.7662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0904 2.0856 -0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8838 2.0233 1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0774 -3.3038 1.9423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1077 -1.3932 3.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0537 2.0973 -2.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3930 1.9253 2.9862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3492 -2.5604 3.0908 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1196 -1.6954 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2737 -1.4107 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7420 -3.5019 -2.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2101 -2.6066 -3.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9173 -3.7227 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0615 -2.5233 1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4270 -4.4610 -2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9460 -5.2114 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9777 -0.9669 -1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3450 -2.2968 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7277 -3.3409 -0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7771 -1.8247 -0.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4044 -0.8072 -0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2987 3.8059 0.1746 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0083 -1.1448 -2.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7794 -2.7335 -1.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5068 -1.4190 -2.8346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1746 4.5186 -0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4034 -0.9782 -1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4406 0.3867 -1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3437 -3.5059 -0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2112 -0.0766 1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4904 -4.2150 2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3263 -0.8194 3.8987 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8128 1.1015 -2.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2957 2.7983 -2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0173 2.3982 -2.4649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6496 2.7039 3.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2015 2.0400 3.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9233 0.9513 3.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9725 -2.8918 4.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8755 -2.5020 -0.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9793 -1.1263 -0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3812 -2.1381 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 28 1 0 0 0 0
2 38 1 0 0 0 0
3 8 1 0 0 0 0
3 31 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 48 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 21 1 0 0 0 0
6 20 1 0 0 0 0
6 21 2 0 0 0 0
7 22 1 0 0 0 0
7 27 2 0 0 0 0
8 32 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
15 49 1 0 0 0 0
16 18 2 0 0 0 0
16 22 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 50 1 0 0 0 0
19 23 1 0 0 0 0
19 26 1 0 0 0 0
20 27 1 0 0 0 0
21 28 1 0 0 0 0
22 23 2 0 0 0 0
23 51 1 0 0 0 0
24 29 2 0 0 0 0
24 30 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 31 2 0 0 0 0
26 32 1 0 0 0 0
27 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 33 1 0 0 0 0
29 58 1 0 0 0 0
30 34 2 0 0 0 0
30 59 1 0 0 0 0
31 35 1 0 0 0 0
32 36 1 0 0 0 0
33 37 2 0 0 0 0
33 60 1 0 0 0 0
34 37 1 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
37 68 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(methoxymethyl)-1-[(1R)-1-phenylethyl]-8-[[(3S)-pyrrolidin-3-yl]methoxy]imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole
4.2 InChl
InChI=1S/C30H33N5O3/c1-18-29(20(3)38-34-18)24-12-25-23(13-27(24)37-16-21-10-11-31-14-21)30-26(15-32-25)33-28(17-36-4)35(30)19(2)22-8-6-5-7-9-22/h5-9,12-13,15,19,21,31H,10-11,14,16-17H2,1-4H3/t19-,21+/m1/s1
4.3 InChlKey
ZORLJXWXFABTPZ-CTNGQTDRSA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)N=CC4=C3N(C(=N4)COC)C(C)C5=CC=CC=C5)OCC6CCNC6
4.5 lsomeric SMILES
CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)N=CC4=C3N(C(=N4)COC)[C@H](C)C5=CC=CC=C5)OC[C@H]6CCNC6
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
