3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 0 0 0 0 0 0999 V2000
5.0685 -1.8310 -2.2478 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1909 -0.0906 2.2597 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0698 1.8294 -2.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1895 0.0940 2.2616 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5136 -2.9420 0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5136 2.9416 0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5964 -1.9105 0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5964 1.9101 0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7580 0.4838 0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7580 -0.4842 0.0037 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6868 -0.8508 0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6869 0.8512 0.0025 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0570 -4.1272 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4416 -3.1940 -1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0579 4.1269 0.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4430 3.1934 -1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0503 -5.0824 1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5490 -4.1537 -0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0488 5.0822 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5498 4.1532 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9803 -5.4269 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9803 5.4265 -0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2547 -1.7712 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2547 1.7707 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4134 0.5612 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4134 -0.5617 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2786 -0.7562 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2786 0.7558 0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3342 -2.1471 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5020 0.3469 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3336 2.1477 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5025 -0.3463 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3728 -2.7244 -1.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6198 0.8978 1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3730 2.7234 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6195 -0.8955 1.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6298 -3.8413 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7435 -4.6356 -0.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8781 -3.6409 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9032 -2.2901 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6316 3.8411 1.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7436 4.6352 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8803 3.6403 -1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9050 2.2895 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6087 -5.9980 1.5072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6331 -4.6182 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1950 -3.6551 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1766 -4.4064 -1.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6067 5.9979 1.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6308 4.6183 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1949 3.6548 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1784 4.4058 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4320 -5.9945 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7964 -6.0655 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4329 5.9939 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7959 6.0652 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8394 -2.8399 0.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3644 -2.0439 0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1056 1.1072 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5082 0.1092 -0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3636 2.0453 0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8380 2.8411 0.7060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5088 -0.1087 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1069 -1.1077 -0.6797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9001 -3.6836 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3694 -2.8816 -1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2706 1.7779 1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6469 1.1837 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8999 3.6829 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3698 2.8797 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2707 -1.7754 1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6464 -1.1813 1.8249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0825 -2.2382 -3.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2606 0.3010 3.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0842 2.2355 -3.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2585 -0.2965 3.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
1 73 1 0 0 0 0
2 34 1 0 0 0 0
2 74 1 0 0 0 0
3 35 1 0 0 0 0
3 75 1 0 0 0 0
4 36 1 0 0 0 0
4 76 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 23 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 24 1 0 0 0 0
7 23 2 0 0 0 0
7 27 1 0 0 0 0
8 24 2 0 0 0 0
8 28 1 0 0 0 0
9 25 1 0 0 0 0
9 27 2 0 0 0 0
10 26 1 0 0 0 0
10 28 2 0 0 0 0
11 27 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 28 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 18 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 19 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 21 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 21 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 22 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
25 26 2 0 0 0 0
29 33 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 34 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 35 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
32 36 1 0 0 0 0
32 63 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-[bis(2-hydroxyethyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-(2-hydroxyethyl)amino]ethanol
4.2 InChl
InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2
4.3 InChlKey
IZEKFCXSFNUWAM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCO
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
