3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 81 0 1 0 0 0 0 0999 V2000
0.5188 -4.3273 -0.5252 F 0 0 0 0 0 0 0 0 0 0 0 0
0.0326 -4.7515 -2.6012 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2383 -3.1288 2.0854 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1122 -0.0302 1.0822 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8380 1.1537 2.1444 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0918 1.3690 -0.4425 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4648 0.3380 0.0623 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1924 -3.1952 -2.3426 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5168 -0.5116 0.9899 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5547 -2.7818 -0.1453 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1379 2.8656 -0.7496 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5890 3.7466 -1.6024 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0698 -1.7755 1.4124 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8506 -2.8480 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3202 -2.3391 2.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8619 -0.7070 0.0613 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4463 -3.3262 0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8123 -2.2364 0.3222 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2473 -0.1657 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0213 -2.6214 1.7862 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9214 0.2663 1.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2590 0.4770 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8689 -0.0972 -1.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0079 0.6539 0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2202 0.7644 0.9847 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 2.0200 -0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5633 1.7083 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 2.3857 -0.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8321 0.8583 -0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1509 1.6945 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1624 0.4133 -1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5175 2.8778 -0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2476 0.3073 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3557 -3.2149 -1.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1842 1.6963 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4020 0.9860 0.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2880 3.4515 -1.5549 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2485 1.3129 1.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5357 2.0982 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2760 2.9018 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0358 -3.7627 -1.6659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2302 4.0713 -0.6562 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6095 4.0831 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0003 -2.6803 -2.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1310 -1.6287 1.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5562 -3.6706 0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9614 -2.5134 -0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9606 -3.0148 3.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9221 -1.5759 3.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3797 -0.5370 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6968 -2.7331 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2975 -4.3804 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6019 -2.7191 -0.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5411 -0.3462 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2355 -2.2147 2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9954 -3.7113 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9895 -2.2757 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7686 -2.7908 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4546 0.2090 2.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3562 -0.4372 -2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1257 1.9768 -0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6360 0.4705 -2.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3343 -0.4945 1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6793 0.7395 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3381 0.7286 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3976 4.0249 -2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7126 0.3192 1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6340 1.8464 2.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6120 2.2652 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0367 3.0752 0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3500 2.9337 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7389 5.0107 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1641 5.0129 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0874 -1.8933 -1.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6760 -2.2257 -3.0503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9971 -3.1044 -2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 41 1 0 0 0 0
2 41 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
4 16 1 0 0 0 0
4 24 1 0 0 0 0
5 25 1 0 0 0 0
5 38 1 0 0 0 0
6 29 1 0 0 0 0
6 39 1 0 0 0 0
7 22 2 0 0 0 0
8 34 2 0 0 0 0
9 13 1 0 0 0 0
9 22 1 0 0 0 0
9 54 1 0 0 0 0
10 18 1 0 0 0 0
10 34 1 0 0 0 0
10 58 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
11 32 1 0 0 0 0
12 37 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 45 1 0 0 0 0
14 17 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 20 1 0 0 0 0
18 53 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 25 1 0 0 0 0
21 59 1 0 0 0 0
22 27 1 0 0 0 0
23 31 2 0 0 0 0
23 60 1 0 0 0 0
24 30 2 0 0 0 0
24 33 1 0 0 0 0
25 29 2 0 0 0 0
26 28 2 0 0 0 0
26 36 1 0 0 0 0
27 35 2 0 0 0 0
27 40 1 0 0 0 0
28 30 1 0 0 0 0
28 37 1 0 0 0 0
29 31 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
32 35 1 0 0 0 0
32 42 2 0 0 0 0
33 36 2 0 0 0 0
33 63 1 0 0 0 0
34 41 1 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
37 66 1 0 0 0 0
38 39 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
40 43 2 0 0 0 0
40 71 1 0 0 0 0
41 44 1 0 0 0 0
42 43 1 0 0 0 0
42 72 1 0 0 0 0
43 73 1 0 0 0 0
44 74 1 0 0 0 0
44 75 1 0 0 0 0
44 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(3R)-oxolan-3-yl]benzamide
4.2 InChl
InChI=1S/C32H32F2N4O6/c1-19(36-31(40)32(2,33)34)29(20-6-9-27-28(16-20)43-13-12-42-27)44-25-7-8-26-22(15-25)17-35-38(26)24-5-3-4-21(14-24)30(39)37-23-10-11-41-18-23/h3-9,14-17,19,23,29H,10-13,18H2,1-2H3,(H,36,40)(H,37,39)/t19-,23+,29-/m0/s1
4.3 InChlKey
ZZWJKLGCDHYVMB-BWGXUDETSA-N
4.4 Canonical SMILES
CC(C(C1=CC2=C(C=C1)OCCO2)OC3=CC4=C(C=C3)N(N=C4)C5=CC=CC(=C5)C(=O)NC6CCOC6)NC(=O)C(C)(F)F
4.5 lsomeric SMILES
C[C@@H]([C@@H](C1=CC2=C(C=C1)OCCO2)OC3=CC4=C(C=C3)N(N=C4)C5=CC=CC(=C5)C(=O)N[C@@H]6CCOC6)NC(=O)C(C)(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
