3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
0.9298 -2.9657 -0.1256 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2458 -0.9824 -0.0486 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5783 0.9436 0.0238 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6496 -1.1354 -0.1241 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2483 0.9356 -0.2663 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1021 5.8449 0.4361 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3820 -2.4685 -0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2200 -2.8454 0.9880 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8470 -1.5982 -1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9883 -1.4815 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5232 -2.3518 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1501 -1.1047 -0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7497 -3.7767 2.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0280 -1.1767 -2.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1949 -2.3286 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3467 -0.9662 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3121 -3.1349 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4869 -0.4597 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6051 1.9610 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5250 -2.4769 -0.1971 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8034 0.1385 -0.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8649 3.2205 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3841 1.7087 0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9036 4.2275 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4228 2.7158 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6824 3.9751 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1501 0.5753 -0.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3024 5.0069 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1757 -2.6462 1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4889 -0.4417 -1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9961 -3.9279 0.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4822 -3.8685 2.8675 H 1 0 0 0 0 0 0 0 0 0 0 0
0.1788 -3.4121 2.5099 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.5865 -4.7787 1.6478 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.5795 -0.9304 -3.0624 H 1 0 0 0 0 0 0 0 0 0 0 0
0.7044 -1.9716 -2.5112 H 1 0 0 0 0 0 0 0 0 0 0 0
0.5988 -0.2814 -1.9226 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0343 -1.5308 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2591 -4.2147 -0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5252 1.2813 -0.1204 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4584 -3.0266 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8123 3.4295 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1557 0.7585 1.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1600 0.7554 -1.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1206 5.2041 -0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5211 2.5066 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
1 31 1 0 0 0 0
2 15 2 0 0 0 0
2 18 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
3 40 1 0 0 0 0
4 18 2 0 0 0 0
4 20 1 0 0 0 0
5 27 3 0 0 0 0
6 28 3 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
16 21 2 0 0 0 0
16 38 1 0 0 0 0
17 20 2 0 0 0 0
17 39 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 41 1 0 0 0 0
21 27 1 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 26 1 0 0 0 0
25 46 1 0 0 0 0
26 28 1 0 0 0 0
M ISO 6 32 2 33 2 34 2 35 2 36 2 37 2
4. 国际命名与标识
4.1 IUPAC Name
4-[[4-[4-[(E)-2-cyanoethenyl]-2,6-bis(trideuteriomethyl)anilino]pyrimidin-2-yl]amino]benzonitrile
4.2 InChl
InChI=1S/C22H18N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h3-9,11-13H,1-2H3,(H2,25,26,27,28)/b4-3+/i1D3,2D3
4.3 InChlKey
YIBOMRUWOWDFLG-XDMLVRQJSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)C=CC#N
4.5 lsomeric SMILES
[2H]C([2H])([2H])C1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C([2H])([2H])[2H])/C=C/C#N
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
