3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 0 0 0 0 0 0999 V2000
-2.7743 3.6289 0.3310 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6886 -0.2032 -1.1573 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1089 -0.5544 0.0716 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.4127 -2.1442 -0.4981 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7669 -0.8514 -0.8185 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3488 2.2929 0.8196 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9419 1.1281 -0.3955 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7746 -0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9113 2.8951 0.8587 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2907 -1.8486 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8215 -0.3883 -1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7772 -2.2034 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2907 -0.7894 -1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9208 0.1608 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8186 -2.5371 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9294 1.5545 0.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7276 -0.5202 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7449 2.2673 0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5517 1.5863 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5431 0.1926 0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5323 0.4298 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5735 1.3270 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7044 -1.7380 -0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0334 -1.3550 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9988 1.9752 0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5883 -0.0981 -0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1773 2.5436 0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6319 -1.4336 -1.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3339 -3.0322 0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9527 -2.2298 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7495 2.3360 -0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2453 -3.8987 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5567 -3.4939 0.9675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5630 4.2270 -0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7586 -2.6318 0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8880 -1.8214 1.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7864 0.6482 -1.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3380 -1.0078 -1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2764 -1.5205 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8641 -3.2156 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7614 -0.7445 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8061 -0.0609 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2833 -2.5278 -1.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3947 -1.8753 0.2475 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9080 -3.5615 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8557 2.0977 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6828 -1.6046 0.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6493 -0.3778 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4722 3.2607 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8919 3.3203 0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1821 -0.6979 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9539 -2.2693 -2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8541 -1.7907 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3100 -3.3831 0.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9902 -1.9365 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6792 2.1122 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1914 3.0576 -1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0204 2.7668 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9238 -4.8837 1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2715 -4.1608 1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5833 3.9495 -1.3478 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3524 3.9288 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5958 5.3132 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 34 1 0 0 0 0
2 26 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
5 28 1 0 0 0 0
6 19 1 0 0 0 0
6 25 1 0 0 0 0
6 49 1 0 0 0 0
7 22 1 0 0 0 0
7 26 1 0 0 0 0
7 31 1 0 0 0 0
8 21 2 0 0 0 0
8 25 1 0 0 0 0
9 25 2 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
17 20 2 0 0 0 0
17 47 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
22 27 2 0 0 0 0
23 24 1 0 0 0 0
23 29 2 0 0 0 0
24 26 1 0 0 0 0
24 30 2 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 32 1 0 0 0 0
29 54 1 0 0 0 0
30 33 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 33 2 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
4.2 InChl
InChI=1S/C25H29N7O2/c1-29-11-13-32(14-12-29)17-9-10-19(22(15-17)34-4)27-25-26-16-21-23(28-25)30(2)20-8-6-5-7-18(20)24(33)31(21)3/h5-10,15-16H,11-14H2,1-4H3,(H,26,27,28)
4.3 InChlKey
DDTPGANIPBKTNU-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4C)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
