3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
-5.5116 -4.2762 -0.7530 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.8981 1.8194 2.9947 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.5829 2.4886 -0.5690 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.5054 0.4104 0.7930 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5474 1.8935 -1.1968 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4262 0.0951 -0.1189 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8634 0.2390 -0.1766 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5787 -1.4433 0.8984 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7899 1.6519 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2723 1.4286 0.7295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7988 0.4743 -0.3665 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7244 -0.7133 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0026 -0.6695 0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2149 2.5039 1.8736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2385 2.3673 -0.6151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3481 -1.8662 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8566 -1.7746 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6661 0.8485 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2066 -2.9631 -1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4582 -2.9196 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1829 0.6817 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3019 -0.0382 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5930 0.4537 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3434 1.8691 -1.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1743 -1.2315 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7427 1.6496 -0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6203 2.3519 -1.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3276 -1.8839 1.1497 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6811 -0.2892 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2123 -3.1581 1.9187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7333 2.3822 0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0119 0.9936 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8322 0.9945 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2972 2.6656 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7055 3.4721 1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0074 1.7968 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7997 3.3658 -0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2458 -0.7252 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3779 -1.9220 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8386 -1.7301 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8828 -3.8445 -1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7554 -0.6239 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5417 2.4827 -1.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2177 -1.6727 0.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7324 2.0406 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7444 3.2760 -1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7023 0.0337 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6676 -2.9908 2.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2007 -3.5564 2.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6854 -3.9136 1.3272 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 14 1 0 0 0 0
3 15 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 18 2 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
6 38 1 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
7 42 1 0 0 0 0
8 28 1 0 0 0 0
8 29 2 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 19 2 0 0 0 0
16 39 1 0 0 0 0
17 20 2 0 0 0 0
17 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
23 29 1 0 0 0 0
24 27 1 0 0 0 0
24 43 1 0 0 0 0
25 28 2 0 0 0 0
25 44 1 0 0 0 0
26 27 2 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
28 30 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(4R)-7-chloro-2,2-bis(fluoromethyl)-3,4-dihydrochromen-4-yl]-3-(3-methylisoquinolin-5-yl)urea
4.2 InChl
InChI=1S/C22H20ClF2N3O2/c1-13-7-17-14(10-26-13)3-2-4-18(17)27-21(29)28-19-9-22(11-24,12-25)30-20-8-15(23)5-6-16(19)20/h2-8,10,19H,9,11-12H2,1H3,(H2,27,28,29)/t19-/m1/s1
4.3 InChlKey
VJJGAJAUECQWSZ-LJQANCHMSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=CC=C2NC(=O)NC3CC(OC4=C3C=CC(=C4)Cl)(CF)CF)C=N1
4.5 lsomeric SMILES
CC1=CC2=C(C=CC=C2NC(=O)N[C@@H]3CC(OC4=C3C=CC(=C4)Cl)(CF)CF)C=N1
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
