3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
5.0162 -1.8163 2.3702 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.5774 1.4216 0.7145 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4922 3.5436 0.5460 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6028 -2.6935 -0.4452 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7508 -0.9727 -0.0426 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4646 -0.6094 0.1225 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9882 1.1975 -0.3481 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1358 -0.1986 0.2846 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4561 2.3625 -1.2098 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5886 1.8262 -1.1387 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8534 3.1915 0.7059 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1371 -0.6475 -0.4022 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7467 -2.0221 -0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0059 -2.9613 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5854 -2.4034 0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8543 0.0335 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6886 -0.0902 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4515 0.2802 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6250 1.6254 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9283 2.0314 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1501 -1.5701 0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5345 2.5855 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6015 -1.8667 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5358 -1.7246 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0134 -2.2840 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6128 3.2125 -1.3782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8821 -2.0001 1.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3598 -2.5591 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2941 -2.4173 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7616 2.7100 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9224 -3.1129 -1.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6076 1.3963 -0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8951 2.7196 1.4220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8128 1.8122 0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1764 -0.0216 -1.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8320 -2.0627 -0.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5221 -2.2961 -1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0437 -4.0045 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4350 -2.9040 1.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0946 -2.5884 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9955 -2.8679 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9391 -0.0836 0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5348 -0.3569 1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0473 1.8343 1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1750 3.0679 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5452 0.4904 0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4538 -2.2370 -0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1063 -1.8155 1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3748 1.5518 -1.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2115 -1.3962 2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2947 -2.3955 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8787 3.2054 -2.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3618 4.2403 -1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6017 -2.8767 -2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7110 -2.3285 -2.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0030 -3.2887 -1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4413 -4.0644 -2.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2786 0.6860 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9743 3.1038 2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6401 1.4520 1.5301 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 16 1 0 0 0 0
2 44 1 0 0 0 0
3 22 2 0 0 0 0
4 29 1 0 0 0 0
4 31 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 17 1 0 0 0 0
6 18 2 0 0 0 0
7 17 2 0 0 0 0
7 20 1 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
8 46 1 0 0 0 0
9 22 1 0 0 0 0
9 26 1 0 0 0 0
9 49 1 0 0 0 0
10 30 2 0 0 0 0
10 32 1 0 0 0 0
11 30 1 0 0 0 0
11 33 2 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 50 1 0 0 0 0
25 28 2 0 0 0 0
25 51 1 0 0 0 0
26 30 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 34 2 0 0 0 0
32 58 1 0 0 0 0
33 34 1 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
4.2 InChl
InChI=1S/C23H26ClN7O3/c1-34-19-6-5-15(10-18(19)24)11-27-21-17(22(33)28-13-20-25-7-3-8-26-20)12-29-23(30-21)31-9-2-4-16(31)14-32/h3,5-8,10,12,16,32H,2,4,9,11,13-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m0/s1
4.3 InChlKey
WEAJZXNPAWBCOA-INIZCTEOSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CNC2=NC(=NC=C2C(=O)NCC3=NC=CC=N3)N4CCCC4CO)Cl
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)CNC2=NC(=NC=C2C(=O)NCC3=NC=CC=N3)N4CCC[C@H]4CO)Cl
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
