3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
5.2784 -0.0597 1.0509 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7388 -1.7615 0.4543 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8143 -0.0591 0.7102 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2956 0.2099 -1.0905 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5795 -0.7254 -0.7899 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8290 2.5130 0.5716 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4952 2.2305 -0.0892 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0283 0.4777 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2413 0.4874 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0422 1.2531 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2577 0.9788 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9229 -0.7471 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6689 0.4032 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9352 -0.3569 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5699 0.7230 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8716 -1.7595 -0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0159 -0.7824 -2.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5283 -0.2809 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1822 -1.5026 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4509 2.9123 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2427 -0.5132 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9765 -2.5226 1.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7464 -1.1182 0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9105 1.4669 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3285 0.0455 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0989 -1.5169 -1.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2605 -0.0049 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8480 1.6732 0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6024 -2.7111 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8787 -0.9006 -2.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1858 -0.4924 -2.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8357 -1.7658 -1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8873 -2.3121 -0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6729 3.9141 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0321 -1.5135 -0.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2080 -0.5540 0.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3504 0.2038 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3273 -2.1832 2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0247 -2.4612 1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7429 -3.5683 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7169 -0.7704 0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4840 -2.0066 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8728 -1.3424 -0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
4 17 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 20 2 0 0 0 0
7 11 2 0 0 0 0
7 20 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 15 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 27 1 0 0 0 0
15 18 2 0 0 0 0
15 28 1 0 0 0 0
16 19 2 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2,2-dimethoxyethyl)-8-methoxy-N-methyl-5H-pyrimido[5,4-b]indol-4-amine
4.2 InChl
InChI=1S/C16H20N4O3/c1-20(8-13(22-3)23-4)16-15-14(17-9-18-16)11-7-10(21-2)5-6-12(11)19-15/h5-7,9,13,19H,8H2,1-4H3
4.3 InChlKey
OXPHALQCMHFDAV-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CC(OC)OC)C1=NC=NC2=C1NC3=C2C=C(C=C3)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
