3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
1.0924 3.2822 3.5924 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.3951 2.8750 -2.9175 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5463 -3.5203 1.4643 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0579 1.0734 0.0138 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3808 -1.3579 0.8488 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5123 2.5056 -1.9896 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7828 2.5065 0.3729 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5855 2.7162 0.1676 N 0 0 3 0 0 0 0 0 0 0 0 0
2.9853 -3.5903 -0.7846 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7595 -6.0080 -1.3943 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6180 -0.2397 -0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4945 1.0526 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9445 -1.3366 0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8221 -0.0447 1.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7471 2.1189 -0.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2678 2.3924 -0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6905 -2.4025 1.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5624 2.8938 -0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4126 2.7607 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1331 2.7604 -1.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1359 2.3618 -3.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3221 3.2702 0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8024 3.1481 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8767 2.8856 1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7838 3.5439 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4840 3.1391 1.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5200 1.3149 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4775 3.3633 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7487 0.5589 -0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2274 0.6786 1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3924 -1.4696 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6850 -0.8332 -0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1637 -0.7136 1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8724 2.9976 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3264 -2.9212 0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8562 -5.0266 -0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4578 -5.4859 -0.5846 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0168 2.7001 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0683 -5.8073 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5147 -5.6020 -1.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2340 -6.2289 0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1016 -6.3116 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5340 -0.2493 -0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0933 -0.4805 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7992 2.0163 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0837 0.8979 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3535 -1.1797 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6411 -2.3019 0.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9072 -0.0540 1.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3523 0.1946 2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2451 3.0579 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0943 1.8501 -1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4006 -3.3861 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7690 -2.4445 2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1791 -2.2429 2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9570 3.0791 -3.3970 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4247 2.5430 -4.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5232 1.3431 -3.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4463 3.2677 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5327 2.7825 2.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9268 4.6090 0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1565 3.4373 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1839 3.1296 -1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3942 4.4547 -0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9655 1.0099 -1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0711 1.2281 2.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8962 -1.3837 -1.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9359 -1.1903 2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7379 -3.0620 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1477 -5.3166 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5662 -5.5038 -0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0315 2.4354 -0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7692 -5.7363 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7580 -5.3639 -2.6237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5596 -6.4850 1.9568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1282 -6.6351 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 20 2 0 0 0 0
3 35 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 16 2 0 0 0 0
7 19 1 0 0 0 0
8 25 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
9 69 1 0 0 0 0
10 40 1 0 0 0 0
10 42 2 0 0 0 0
11 13 1 0 0 0 0
11 43 1 0 0 0 0
11 44 1 0 0 0 0
12 14 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 16 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
23 59 1 0 0 0 0
24 26 2 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 34 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 32 1 0 0 0 0
29 65 1 0 0 0 0
30 33 2 0 0 0 0
30 66 1 0 0 0 0
31 32 2 0 0 0 0
31 33 1 0 0 0 0
31 35 1 0 0 0 0
32 67 1 0 0 0 0
33 68 1 0 0 0 0
34 38 3 0 0 0 0
36 37 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
37 39 1 0 0 0 0
37 40 2 0 0 0 0
38 72 1 0 0 0 0
39 41 2 0 0 0 0
39 73 1 0 0 0 0
40 74 1 0 0 0 0
41 42 1 0 0 0 0
41 75 1 0 0 0 0
42 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[7-chloro-3-methyl-2-[(4-methylpiperazin-1-yl)methyl]-4-oxoquinazolin-6-yl]methyl-prop-2-ynylamino]-N-(pyridin-3-ylmethyl)benzamide
4.2 InChl
InChI=1S/C32H34ClN7O2/c1-4-12-40(26-9-7-24(8-10-26)31(41)35-20-23-6-5-11-34-19-23)21-25-17-27-29(18-28(25)33)36-30(38(3)32(27)42)22-39-15-13-37(2)14-16-39/h1,5-11,17-19H,12-16,20-22H2,2-3H3,(H,35,41)
4.3 InChlKey
LWTCFUSGPRGUBX-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)CC2=NC3=C(C=C(C(=C3)Cl)CN(CC#C)C4=CC=C(C=C4)C(=O)NCC5=CN=CC=C5)C(=O)N2C
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
