3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
-4.0170 0.9141 0.2471 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7486 -1.5200 -0.1909 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5617 0.1049 -1.9446 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0757 -2.5450 0.9840 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1652 -0.6381 0.7314 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 2.9262 1.3513 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1933 1.6409 1.3150 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0832 0.6054 0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5448 1.8413 0.9761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0362 -0.4238 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6692 0.7946 0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6589 -0.5223 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4621 0.5744 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9242 1.9115 0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4755 -0.9125 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4725 1.8533 -0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7043 -2.6538 0.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4860 2.7671 1.5004 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7805 1.3609 -1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1289 -0.0335 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1242 -2.0649 0.7530 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0185 -3.4040 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4309 -0.3067 -0.9746 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4263 -2.3379 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0795 -1.4591 -0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7624 -0.4163 -2.4970 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1005 0.5934 -1.8596 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6635 1.3498 -2.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1785 -1.4778 0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4308 2.8588 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7046 -1.4387 1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7324 1.9578 -1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6193 2.8254 -0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8764 -3.3033 0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5502 -2.3334 1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0443 3.6447 1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1580 2.0842 -2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5200 1.2321 -0.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6263 0.8605 -0.9183 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6272 -2.7582 1.4268 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.0113 -4.2894 1.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2136 -3.7034 -0.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9313 -3.2350 0.6796 H 1 0 0 0 0 0 0 0 0 0 0 0
7.0943 -1.6861 -0.8484 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.9018 -3.0515 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5353 -1.3754 -2.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1617 0.2623 -3.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5057 -0.5827 -1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1628 2.0207 -3.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
3 19 1 0 0 0 0
3 26 1 0 0 0 0
4 22 1 0 0 0 0
4 45 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 18 2 0 0 0 0
7 13 2 0 0 0 0
7 18 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 14 2 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 14 1 0 0 0 0
12 29 1 0 0 0 0
14 30 1 0 0 0 0
15 20 1 0 0 0 0
15 21 2 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 22 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 23 2 0 0 0 0
20 39 1 0 0 0 0
21 24 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 25 1 0 0 0 0
23 27 1 0 0 0 0
24 25 2 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 28 3 0 0 0 0
28 49 1 0 0 0 0
M ISO 4 39 2 40 2 43 2 44 2
4. 国际命名与标识
4.1 IUPAC Name
2-[7-(2-methoxyethoxy)-4-(2,3,4,6-tetradeuterio-5-ethynylanilino)quinazolin-6-yl]oxyethanol
4.2 InChl
InChI=1S/C21H21N3O4/c1-3-15-5-4-6-16(11-15)24-21-17-12-19(27-8-7-25)20(28-10-9-26-2)13-18(17)22-14-23-21/h1,4-6,11-14,25H,7-10H2,2H3,(H,22,23,24)/i4D,5D,6D,11D
4.3 InChlKey
KOQIAZNBAWFSQM-GTNXRJHWSA-N
4.4 Canonical SMILES
COCCOC1=C(C=C2C(=C1)N=CN=C2NC3=CC=CC(=C3)C#C)OCCO
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])NC2=NC=NC3=CC(=C(C=C32)OCCO)OCCOC)[2H])C#C)[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
