3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-3.9465 -2.0599 0.6144 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8764 -5.4602 1.8140 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.7969 1.1881 -0.4975 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5040 2.1230 -0.5998 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1634 3.4091 2.2935 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8273 -0.8783 1.3644 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7474 2.3954 -0.1607 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2903 -2.3015 -1.5647 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5877 0.6140 -0.2662 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1280 -0.1093 -0.9288 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7018 3.0785 0.7128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2524 2.0961 -1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3683 -0.8982 -1.9445 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5213 0.9283 -0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4407 2.2138 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2533 1.6481 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0134 2.3024 0.7311 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5832 1.3624 -1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4669 -0.4219 -0.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8296 2.9696 1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1981 0.3012 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5870 2.7344 1.4516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5940 1.3393 0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9576 -0.8188 -3.3598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5938 -0.0281 0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6090 -2.7862 -0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2808 -3.8992 0.1357 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8472 -2.1647 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2652 1.6127 -1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0046 0.3266 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7573 -2.6563 0.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1909 -4.3909 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4291 -3.7695 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3582 3.1594 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8685 4.0917 0.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3979 3.0446 -2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5586 1.4927 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6344 -0.4868 -2.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8927 1.3217 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7699 2.8567 1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0231 1.2257 -2.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4564 0.3700 -0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9517 -1.2307 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3097 3.7890 1.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1696 1.8985 1.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9570 -1.2644 -3.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3225 -1.3565 -4.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0360 0.2224 -3.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1174 -2.8665 -1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6807 -4.3933 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1647 -1.3146 -1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7644 2.5493 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1992 1.8100 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6523 1.2621 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4097 -0.0439 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1596 -0.4276 0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5198 1.2474 0.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1377 -4.1524 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 32 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 22 2 0 0 0 0
6 25 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
8 49 1 0 0 0 0
9 25 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 19 2 0 0 0 0
11 17 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 18 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 24 1 0 0 0 0
13 38 1 0 0 0 0
14 16 2 0 0 0 0
15 20 2 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 32 1 0 0 0 0
27 50 1 0 0 0 0
28 31 2 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[(1R)-1-(3,5-difluoroanilino)ethyl]-N,N-dimethyl-2-morpholin-4-yl-4-oxochromene-6-carboxamide
4.2 InChl
InChI=1S/C24H25F2N3O4/c1-14(27-18-11-16(25)10-17(26)12-18)19-8-15(24(31)28(2)3)9-20-21(30)13-22(33-23(19)20)29-4-6-32-7-5-29/h8-14,27H,4-7H2,1-3H3/t14-/m1/s1
4.3 InChlKey
LMJFJIDLEAWOQJ-CQSZACIVSA-N
4.4 Canonical SMILES
CC(C1=CC(=CC2=C1OC(=CC2=O)N3CCOCC3)C(=O)N(C)C)NC4=CC(=CC(=C4)F)F
4.5 lsomeric SMILES
C[C@H](C1=CC(=CC2=C1OC(=CC2=O)N3CCOCC3)C(=O)N(C)C)NC4=CC(=CC(=C4)F)F
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
