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
5.1890 -0.1907 2.2716 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0321 -1.9185 -2.2397 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1857 0.1942 2.2750 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0357 1.9143 -2.2397 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5709 -2.9309 0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5708 2.9310 0.0161 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5589 -1.9409 0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5590 1.9411 0.0152 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7672 0.4499 0.0168 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7671 -0.4498 0.0163 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6698 -0.9222 0.0155 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6699 0.9222 0.0152 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0674 -4.1500 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4906 -3.1212 -1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0662 4.1505 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4927 3.1208 -1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2249 -5.0646 1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6512 -4.0295 -0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2229 5.0651 1.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6527 4.0293 -0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1529 -5.3408 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1532 5.3409 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2202 -1.7755 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2202 1.7757 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4243 0.5534 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4243 -0.5532 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2635 -0.7999 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2636 0.8001 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5081 0.2594 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2916 -2.2308 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5079 -0.2596 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2918 2.2307 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6370 0.8083 1.4234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3190 -2.8022 -1.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6347 -0.8061 1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3214 2.7995 -1.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5003 -3.9018 1.5658 H 1 0 0 0 0 0 0 0 0 0 0 0
0.6110 -4.6745 -0.0239 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9327 -3.5893 -1.9357 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8997 -2.1957 -1.5268 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.5032 3.9027 1.5622 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6109 4.6747 -0.0281 H 1 0 0 0 0 0 0 0 0 0 0 0
0.9365 3.5888 -1.9362 H 1 0 0 0 0 0 0 0 0 0 0 0
1.9027 2.1953 -1.5253 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.8316 -6.0081 1.4527 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7988 -4.5928 1.8662 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2817 -3.5138 0.0213 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2781 -4.2351 -1.5885 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8289 6.0089 1.4508 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7952 4.5937 1.8668 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2817 3.5139 0.0252 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2813 4.2345 -1.5848 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6208 -5.9187 -0.8834 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0036 -5.9467 0.2127 H 1 0 0 0 0 0 0 0 0 0 0 0
1.6226 5.9184 -0.8837 H 1 0 0 0 0 0 0 0 0 0 0 0
3.0033 5.9469 0.2151 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5095 0.0021 -0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1267 1.0267 -0.6708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3235 -2.1493 0.3876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7833 -2.9172 0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1273 -1.0281 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5099 -0.0032 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7827 2.9184 0.7080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3232 2.1497 0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6699 1.1131 1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3047 1.6757 1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3126 -2.9377 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8274 -3.7715 -1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6670 -1.1100 1.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3023 -1.6736 1.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3156 2.9344 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8299 3.7689 -1.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2665 0.1997 3.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0381 -2.3216 -3.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2619 -0.1947 3.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0429 2.3159 -3.1252 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
M ISO 8 37 2 38 2 39 2 40 2 41 2 42 2 43 2 44 2
M ISO 8 45 2 46 2 47 2 48 2 49 2 50 2 51 2 52 2
M ISO 4 53 2 54 2 55 2 56 2
4. 国际命名与标识
4.1 IUPAC Name
2-[[2-[bis(2-hydroxyethyl)amino]-4,8-bis(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-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/i1D2,2D2,3D2,4D2,5D2,6D2,7D2,8D2,9D2,10D2
4.3 InChlKey
IZEKFCXSFNUWAM-KHKAULECSA-N
4.4 Canonical SMILES
C1CCN(CC1)C2=NC(=NC3=C2N=C(N=C3N4CCCCC4)N(CCO)CCO)N(CCO)CCO
4.5 lsomeric SMILES
[2H]C1(C(C(N(C(C1([2H])[2H])([2H])[2H])C2=NC(=NC3=C2N=C(N=C3N4C(C(C(C(C4([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])([2H])[2H])N(CCO)CCO)N(CCO)CCO)([2H])[2H])([2H])[2H])[2H]
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
