3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
-2.9801 -0.2940 0.3590 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0364 2.2690 -0.4666 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8057 3.8816 -0.2250 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4793 -0.0980 -0.8257 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4649 -2.2486 -0.4345 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7168 1.8147 0.3510 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2158 -2.0049 -1.9774 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1731 -2.4056 -0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5672 -2.4478 -1.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9196 -3.6947 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9199 -1.7178 0.5830 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6899 -2.2178 1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8328 0.4369 0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6219 -1.4503 1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6583 -0.0741 1.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4640 0.7535 1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8878 1.7663 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7519 0.2690 1.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4096 2.0790 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7656 2.5851 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7022 -0.3231 0.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6307 0.4261 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5290 1.6363 -1.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6475 -1.6585 0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4390 4.1392 -1.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3436 -1.4217 -1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3707 -2.2755 -1.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7078 -2.3670 -2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3622 -2.0057 -0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2830 -4.0911 0.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6252 -4.4512 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7597 -1.9213 1.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6923 -3.2449 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2008 -1.8641 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2322 1.0868 2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5879 -0.4503 2.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2658 2.7387 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9686 -2.3444 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7447 1.1028 -2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9327 2.4137 -2.3004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3448 0.9544 -1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1073 3.6133 -2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5980 3.8382 -1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5272 5.2140 -1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4010 2.3233 -0.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5760 2.1396 1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8937 -1.4250 -2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1529 -2.9957 -2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 22 2 0 0 0 0
4 26 1 0 0 0 0
5 24 1 0 0 0 0
5 26 2 0 0 0 0
6 22 1 0 0 0 0
6 45 1 0 0 0 0
6 46 1 0 0 0 0
7 26 1 0 0 0 0
7 47 1 0 0 0 0
7 48 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
12 33 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 38 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[(2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl)methyl]pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)
4.3 InChlKey
HWJPWWYTGBZDEG-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=CC(O2)C3CC3)C(=C1)CC4=CN=C(N=C4N)N)OC
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
