3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
0.4471 -1.0700 1.9951 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4916 -2.8473 0.1539 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6602 -3.7870 -0.5887 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3264 3.2722 -0.4473 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4895 -1.9559 0.7377 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3422 -1.8349 -1.5185 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7623 -0.1049 -2.6613 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5092 -3.0793 0.6021 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6920 -4.5315 -0.3815 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2891 1.2506 0.7595 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0693 -0.0323 0.5113 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3518 2.4780 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8088 3.1151 1.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9593 3.8500 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1511 1.3488 -0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8749 2.3838 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4014 0.2285 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6479 1.4194 -1.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1474 -0.7937 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0540 0.8711 0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9992 1.1316 -0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5663 1.0170 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4008 0.3706 -1.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6340 -0.7246 -1.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7109 0.1107 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3377 1.2941 0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9830 1.6805 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5187 1.8553 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8578 -1.1337 1.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4553 -0.3046 1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7934 -0.7084 1.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5013 -0.0656 -1.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9899 1.2015 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2852 2.4393 -1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6970 -2.4040 0.1838 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2406 -2.5941 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8818 -3.3462 0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0613 3.4773 2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7170 2.7695 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3292 4.7189 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9678 3.9857 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0365 0.1553 1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4465 2.2906 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8942 0.6211 1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7843 0.4209 -2.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7407 2.6012 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5732 2.7769 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5069 -1.3074 2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8957 -0.8626 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0861 -1.6039 1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4567 -1.0367 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5530 0.0955 -1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4827 1.5728 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4648 0.2444 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8247 1.8842 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6797 2.4905 -2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3359 2.4996 -1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0628 3.3314 -0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5643 -2.1900 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8283 -2.8903 0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9590 -3.6485 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1231 -0.8364 -3.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6372 -3.3738 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4607 -5.1037 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 36 1 0 0 0 0
3 36 1 0 0 0 0
4 16 2 0 0 0 0
5 19 1 0 0 0 0
5 36 1 0 0 0 0
6 24 1 0 0 0 0
6 36 1 0 0 0 0
7 32 1 0 0 0 0
7 62 1 0 0 0 0
8 35 1 0 0 0 0
8 63 1 0 0 0 0
9 37 1 0 0 0 0
9 64 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 44 1 0 0 0 0
11 22 1 0 0 0 0
11 25 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
18 23 2 0 0 0 0
18 43 1 0 0 0 0
19 24 2 0 0 0 0
20 27 1 0 0 0 0
20 30 2 0 0 0 0
21 22 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
22 28 2 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
25 26 1 0 0 0 0
25 31 2 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
29 35 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
30 31 1 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
35 37 1 0 0 0 0
35 59 1 0 0 0 0
37 60 1 0 0 0 0
37 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[1-[(2R)-2,3-dihydroxypropyl]-6-fluoro-2-(1-hydroxy-2-methylpropan-2-yl)indol-5-yl]cyclopropane-1-carboxamide
4.2 InChl
InChI=1S/C26H27F3N2O6/c1-24(2,13-33)22-8-14-7-18(17(27)10-19(14)31(22)11-16(34)12-32)30-23(35)25(5-6-25)15-3-4-20-21(9-15)37-26(28,29)36-20/h3-4,7-10,16,32-34H,5-6,11-13H2,1-2H3,(H,30,35)/t16-/m1/s1
4.3 InChlKey
MJUVRTYWUMPBTR-MRXNPFEDSA-N
4.4 Canonical SMILES
CC(C)(CO)C1=CC2=CC(=C(C=C2N1CC(CO)O)F)NC(=O)C3(CC3)C4=CC5=C(C=C4)OC(O5)(F)F
4.5 lsomeric SMILES
CC(C)(CO)C1=CC2=CC(=C(C=C2N1C[C@H](CO)O)F)NC(=O)C3(CC3)C4=CC5=C(C=C4)OC(O5)(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
