3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 85 0 0 0 0 0 0 0999 V2000
-3.5608 -3.2845 -2.5113 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3242 -5.0865 0.8661 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8918 2.8567 1.3456 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0218 1.6054 0.2680 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1278 -2.0641 -0.5991 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4884 3.9466 1.1202 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1895 -3.1377 0.0731 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3424 1.4373 0.2046 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0506 0.6963 1.1763 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8074 -0.8780 0.1740 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3903 -2.5977 0.6540 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6668 0.1900 0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1743 0.0402 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0045 -0.5172 -0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6883 2.3015 1.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4469 1.7678 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7629 -1.4311 0.6753 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5476 -1.9752 -0.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0628 3.7852 1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8219 3.2515 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2558 -2.7543 -1.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8447 5.3617 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8455 -2.8572 -1.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4157 -3.9316 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9357 -1.8797 -1.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0758 -4.0288 0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4041 -1.9767 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8340 -3.0513 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1789 -2.1602 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7427 0.0949 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0429 -0.2448 0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0679 2.3268 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2668 -4.9240 2.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4304 2.5492 -0.3931 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1461 2.0416 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2871 -1.6191 0.8878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9046 1.6814 0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4645 2.9942 -1.6937 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1628 3.3979 -1.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0816 0.2086 2.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1916 3.8339 -2.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5460 4.0312 -2.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2423 -0.2933 1.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5666 0.5885 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9261 0.4189 1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0807 -0.5416 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5202 -0.0026 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1907 1.8391 2.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6120 2.2962 1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0776 1.2662 0.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6974 1.3584 -1.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2826 -1.9787 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6924 -1.5092 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7437 -2.4436 -1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1043 -2.5407 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8398 4.2541 2.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4388 4.2816 0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3094 3.7147 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9002 3.3252 -0.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2977 5.8819 0.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9180 5.4774 0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6357 5.8664 1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1227 -4.6954 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2591 -1.0433 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0827 -1.2188 -1.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4945 -4.0721 0.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9014 -4.0921 2.6031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7651 -4.7556 2.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6337 -5.8429 2.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2580 -2.0105 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5169 1.1842 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6975 2.7500 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3374 1.3195 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4107 2.8491 -1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2222 3.5792 -1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7932 -0.4134 1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6189 -0.3574 2.9184 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6450 1.0308 2.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6974 4.3241 -3.3742 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1187 4.6820 -2.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 26 1 0 0 0 0
2 33 1 0 0 0 0
3 35 2 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 21 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
6 22 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
7 66 1 0 0 0 0
8 30 1 0 0 0 0
8 32 1 0 0 0 0
8 37 1 0 0 0 0
9 31 1 0 0 0 0
9 35 1 0 0 0 0
9 40 1 0 0 0 0
10 29 1 0 0 0 0
10 30 2 0 0 0 0
11 29 2 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 43 1 0 0 0 0
13 17 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 18 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 19 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 20 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 23 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 63 1 0 0 0 0
25 27 2 0 0 0 0
25 64 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 65 1 0 0 0 0
30 31 1 0 0 0 0
31 36 2 0 0 0 0
32 34 1 0 0 0 0
32 38 2 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 35 1 0 0 0 0
34 39 2 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
37 73 1 0 0 0 0
38 41 1 0 0 0 0
38 74 1 0 0 0 0
39 42 1 0 0 0 0
39 75 1 0 0 0 0
40 76 1 0 0 0 0
40 77 1 0 0 0 0
40 78 1 0 0 0 0
41 42 2 0 0 0 0
41 79 1 0 0 0 0
42 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
4.2 InChl
InChI=1S/C31H38N8O3/c1-35-15-17-38(18-16-35)22-11-13-39(14-12-22)29(40)21-9-10-24(27(19-21)42-4)33-31-32-20-26-28(34-31)36(2)25-8-6-5-7-23(25)30(41)37(26)3/h5-10,19-20,22H,11-18H2,1-4H3,(H,32,33,34)
4.3 InChlKey
IWMCPJZTADUIFX-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2CCN(CC2)C(=O)C3=CC(=C(C=C3)NC4=NC=C5C(=N4)N(C6=CC=CC=C6C(=O)N5C)C)OC
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
