3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
-0.5628 3.7132 1.8290 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.7384 -3.9894 0.7704 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.9992 -0.7748 -1.0843 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4601 2.1266 -1.4569 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3786 -0.9414 -0.9338 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1116 -1.4869 0.4841 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1118 1.1886 0.2112 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3183 0.9378 -0.8187 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7957 0.8888 -1.0700 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2518 -0.2719 -0.1677 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0359 -2.4177 0.9086 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0854 0.0324 -0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2469 1.5594 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0691 -1.1943 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5727 1.0976 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6223 -1.0597 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8948 0.2027 -1.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9048 -0.1992 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2253 0.7605 -0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6213 0.0927 -0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9549 1.1253 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8514 -0.3811 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5933 0.2645 -0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6159 2.6956 1.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9417 2.2340 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9634 3.0329 1.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6960 -2.2902 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8508 -1.7539 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7404 0.4499 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7419 -1.3882 0.4051 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7392 -2.2958 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6286 -0.0921 0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6280 -1.4648 1.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8577 -0.4011 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0097 -1.8641 0.5467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4964 -0.5747 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4148 0.9281 -2.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0050 -0.1257 -0.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7733 1.8119 0.6700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9488 1.6541 -1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9138 1.8859 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9793 2.5155 0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2675 3.9113 1.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1313 -3.1230 1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1563 -2.4014 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7497 1.5210 -0.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3206 0.5550 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3257 -1.8730 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.9202 -0.6245 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6736 -0.2835 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6391 0.5278 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 31 1 0 0 0 0
3 20 2 0 0 0 0
4 21 2 0 0 0 0
5 23 2 0 0 0 0
6 30 1 0 0 0 0
6 34 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
7 39 1 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
8 40 1 0 0 0 0
9 17 1 0 0 0 0
9 23 1 0 0 0 0
9 41 1 0 0 0 0
10 18 2 0 0 0 0
10 30 1 0 0 0 0
11 27 1 0 0 0 0
11 30 2 0 0 0 0
12 16 2 0 0 0 0
12 20 1 0 0 0 0
12 21 1 0 0 0 0
13 19 1 0 0 0 0
13 24 2 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
14 27 2 0 0 0 0
15 19 2 0 0 0 0
15 23 1 0 0 0 0
15 25 1 0 0 0 0
16 35 1 0 0 0 0
17 22 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
19 38 1 0 0 0 0
22 28 2 0 0 0 0
22 29 1 0 0 0 0
24 26 1 0 0 0 0
25 26 2 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
28 31 1 0 0 0 0
28 45 1 0 0 0 0
29 32 2 0 0 0 0
29 46 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 47 1 0 0 0 0
33 48 1 0 0 0 0
34 49 1 0 0 0 0
34 50 1 0 0 0 0
34 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-chloro-5-[(3-chlorophenyl)methylcarbamoyl]phenyl]-2-methoxy-7-oxo-8H-pyrido[2,3-d]pyrimidine-6-carboxamide
4.2 InChl
InChI=1S/C23H17Cl2N5O4/c1-34-23-27-11-14-8-16(22(33)29-19(14)30-23)21(32)28-18-9-13(5-6-17(18)25)20(31)26-10-12-3-2-4-15(24)7-12/h2-9,11H,10H2,1H3,(H,26,31)(H,28,32)(H,27,29,30,33)
4.3 InChlKey
CQKBSRPVZZLCJE-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=NC=C2C=C(C(=O)NC2=N1)C(=O)NC3=C(C=CC(=C3)C(=O)NCC4=CC(=CC=C4)Cl)Cl
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
