3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
-1.4006 -6.1124 -1.5100 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.9759 0.3040 -2.3009 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2808 -2.1157 2.3733 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8701 1.4021 -0.5290 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4388 -0.5359 0.8644 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0146 -1.2314 -0.8844 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2413 6.1393 0.7296 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5163 1.1103 -0.7624 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9057 1.2156 -2.2396 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6369 -0.3060 -0.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1634 2.4459 0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3476 0.7435 -2.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7639 2.6531 -2.7522 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5624 3.7968 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9658 0.7745 -1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1426 0.5643 1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5976 -1.8251 1.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0865 -2.5506 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8616 -2.8936 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8499 4.8750 1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2168 0.6540 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5115 0.7804 0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6117 -3.5589 -1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9414 -4.2213 1.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3864 1.2460 -0.8753 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2329 -0.0525 0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3446 -0.3109 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9505 2.0724 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5355 -4.8848 -0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2402 -5.2151 0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5721 1.1314 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4186 -0.1671 1.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5881 0.4248 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6166 -0.1101 0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 2.2732 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0554 1.1819 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8551 0.3031 1.8297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1422 1.8156 -0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2822 0.5733 -2.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2364 2.5986 0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7652 2.1054 1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0618 1.4017 -1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5082 -0.2809 -2.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5911 0.7583 -3.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3745 3.3528 -2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2785 2.9819 -2.7301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0933 2.7190 -3.7954 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 3.7352 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9754 4.1160 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5410 1.4739 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2903 0.2973 2.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9306 5.0113 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4438 4.5729 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2183 -3.3006 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5410 -4.4989 1.9840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3854 1.8017 -1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3305 -0.5219 1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0590 -1.3324 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3117 2.9315 0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3083 -6.2435 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4842 6.8597 1.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6321 6.4428 -0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4761 1.5993 -0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4180 -0.7189 2.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2664 -0.9592 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5638 3.2791 -0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0457 1.3383 -0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8885 -0.6401 2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7277 0.3153 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9418 1.1319 2.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 15 2 0 0 0 0
3 17 2 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 10 2 0 0 0 0
6 18 1 0 0 0 0
7 20 1 0 0 0 0
7 61 1 0 0 0 0
7 62 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 38 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 39 1 0 0 0 0
11 14 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 20 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 21 1 0 0 0 0
16 22 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 29 2 0 0 0 0
23 54 1 0 0 0 0
24 30 2 0 0 0 0
24 55 1 0 0 0 0
25 31 1 0 0 0 0
25 56 1 0 0 0 0
26 32 2 0 0 0 0
26 57 1 0 0 0 0
27 34 1 0 0 0 0
27 58 1 0 0 0 0
28 35 2 0 0 0 0
28 59 1 0 0 0 0
29 30 1 0 0 0 0
30 60 1 0 0 0 0
31 33 2 0 0 0 0
31 63 1 0 0 0 0
32 33 1 0 0 0 0
32 64 1 0 0 0 0
33 37 1 0 0 0 0
34 36 2 0 0 0 0
34 65 1 0 0 0 0
35 36 1 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxoquinazolin-2-yl)-2-methylpropyl]-4-methylbenzamide
4.2 InChl
InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
4.3 InChlKey
QJZRFPJCWMNVAV-HHHXNRCGSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(=O)N(CCCN)C(C2=NC3=C(C=CC(=C3)Cl)C(=O)N2CC4=CC=CC=C4)C(C)C
4.5 lsomeric SMILES
CC1=CC=C(C=C1)C(=O)N(CCCN)[C@@H](C2=NC3=C(C=CC(=C3)Cl)C(=O)N2CC4=CC=CC=C4)C(C)C
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
