3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 0 0 0 0 0 0999 V2000
2.7431 -3.6318 0.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9288 -0.3558 -0.9156 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9560 0.6248 0.1091 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2044 2.3206 -0.3691 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2908 -2.4092 0.7039 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9417 0.7473 -0.6971 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3490 -0.8741 0.0248 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0114 -1.3439 -0.2279 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9510 -3.0808 0.7317 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1137 1.8675 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6500 0.5801 -1.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5912 2.2573 0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1100 1.0105 -1.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7916 -0.1370 0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6003 2.7460 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8378 -1.5212 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5846 0.4881 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6770 -2.2805 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4699 -1.6555 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4237 -0.2712 0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6550 -0.5406 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9972 1.5777 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0700 -2.1100 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6459 -1.4828 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3144 1.1238 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7809 -0.2338 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8163 1.3882 -1.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7503 2.9365 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2286 -2.7366 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3266 2.0018 0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5255 -4.1336 -1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7546 3.7993 0.4881 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0480 3.3292 0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5503 2.6761 0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7303 1.7485 1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6373 -0.4260 -1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1359 1.2436 -1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6574 3.2359 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1216 1.5363 1.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6567 0.2492 -0.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5640 1.0572 -2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0472 2.8282 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2061 2.0516 0.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6679 3.7397 0.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7755 -2.0220 -0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5106 1.5638 0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5188 0.2535 1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4456 -3.3921 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5308 -2.2191 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2930 0.6752 -2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1595 2.1903 -2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0924 1.8023 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7459 3.3501 -0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9433 -3.5347 0.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3527 1.6589 0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5182 4.8316 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2938 -3.7587 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5905 -5.2245 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5315 -3.8539 -1.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8381 3.9885 0.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 31 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 19 1 0 0 0 0
5 23 1 0 0 0 0
5 48 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 27 1 0 0 0 0
7 21 2 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 26 1 0 0 0 0
8 49 1 0 0 0 0
9 23 2 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 18 1 0 0 0 0
16 45 1 0 0 0 0
17 20 2 0 0 0 0
17 46 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 47 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 28 2 0 0 0 0
24 29 2 0 0 0 0
25 26 1 0 0 0 0
25 30 2 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
28 32 1 0 0 0 0
28 53 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 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 33 2 0 0 0 0
32 56 1 0 0 0 0
33 60 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]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
4.2 InChl
InChI=1S/C24H27N7O2/c1-29-10-12-31(13-11-29)16-8-9-18(21(14-16)33-3)27-24-25-15-19-22(28-24)30(2)20-7-5-4-6-17(20)23(32)26-19/h4-9,14-15H,10-13H2,1-3H3,(H,26,32)(H,25,27,28)
4.3 InChlKey
LGLHCXISMKHLIK-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(C5=CC=CC=C5C(=O)N4)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
