3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-4.5742 -0.0927 -1.6685 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6132 0.9824 0.7642 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4649 -0.6039 -2.8489 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5952 0.2839 -0.1835 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3098 0.7849 -0.3414 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5858 3.0552 -0.0599 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9179 2.5117 0.0945 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1799 4.7212 0.3668 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5699 -0.3682 0.7587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9195 -0.0109 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9610 -0.8348 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9010 0.5433 0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8495 -0.2591 1.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5991 0.4419 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5251 0.1932 1.9547 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5587 -0.9022 -0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6882 -1.2262 1.9360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5142 -1.0833 0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2901 -1.9944 -0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0374 1.3233 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8858 -0.5293 -1.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 1.7511 -0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6395 -1.5973 1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5572 1.2400 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1941 -3.3676 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2338 -1.4993 -1.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5436 -2.9706 1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3210 -3.8557 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8801 3.3634 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2973 -0.5213 2.9107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1814 0.6976 -1.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9859 0.2697 2.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5857 -1.2425 -0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7530 -0.3802 2.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1803 -2.0573 2.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7135 -1.5527 1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5820 2.1565 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0313 0.4561 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5230 0.6729 -0.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0344 -0.9340 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7931 -4.0713 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6968 -2.3237 -2.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7071 -0.8773 -2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0401 -0.9167 -1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8673 -3.3506 1.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2472 -4.9248 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4303 5.3982 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1409 5.0000 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 21 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 21 2 0 0 0 0
4 18 1 0 0 0 0
4 24 1 0 0 0 0
4 39 1 0 0 0 0
5 22 1 0 0 0 0
5 24 2 0 0 0 0
6 22 2 0 0 0 0
6 29 1 0 0 0 0
7 24 1 0 0 0 0
7 29 2 0 0 0 0
8 29 1 0 0 0 0
8 47 1 0 0 0 0
8 48 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 21 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
18 23 2 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
23 27 1 0 0 0 0
23 40 1 0 0 0 0
25 28 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 28 2 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methoxy]-4-methylchromen-2-one
4.2 InChl
InChI=1S/C21H19N5O3/c1-12-5-3-4-6-16(12)23-21-25-18(24-20(22)26-21)11-28-14-7-8-15-13(2)9-19(27)29-17(15)10-14/h3-10H,11H2,1-2H3,(H3,22,23,24,25,26)
4.3 InChlKey
WCRLDDWRDAIHGO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1NC2=NC(=NC(=N2)N)COC3=CC4=C(C=C3)C(=CC(=O)O4)C
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
