3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 0 0 0 0 0 0999 V2000
6.1203 -3.4741 -1.4987 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5931 0.5367 1.3154 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8509 -3.5036 0.6680 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2912 4.9688 -1.6570 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8143 -1.1568 0.4228 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8790 -1.7012 -0.1906 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4845 -1.6090 1.0393 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3539 3.7799 -1.6487 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6702 -1.6497 1.7754 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3358 2.9292 -2.4267 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3264 -3.8245 -1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4318 -2.9030 -0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5325 -5.1681 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7818 -3.2969 -1.5634 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7628 -4.2012 -2.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0922 -3.1241 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7183 -1.9684 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9087 0.1290 0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2102 1.2089 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7014 0.3340 2.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6855 -2.3699 1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2454 3.1727 -0.8060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1218 1.8116 -1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3042 2.4941 0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7953 1.6190 2.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0966 2.6991 2.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0119 -2.1852 2.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1062 5.1986 -1.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9660 -1.8172 0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8129 1.4026 0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9172 0.9018 -0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1319 3.6926 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2199 -0.4796 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1342 1.7328 -2.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9169 2.7745 0.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1780 5.6229 -1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1966 4.0731 2.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6077 -2.8286 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1154 -0.1536 -0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5031 -2.5025 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7571 -1.1650 -1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9681 -4.9792 0.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5786 -5.6859 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1978 -5.8505 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3847 -4.0371 -2.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2973 -3.0624 -0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7557 -2.3821 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4317 -4.8879 -3.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6346 -3.3043 -3.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7845 -4.6883 -2.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4907 -4.0035 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4456 -0.6776 1.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3722 1.0679 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4752 -0.4957 2.9868 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5507 3.3241 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6318 1.7666 3.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3637 -1.7780 2.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9365 -3.2719 2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4563 -0.7204 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9639 5.7465 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0427 5.4173 -2.8384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8204 -0.1577 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2160 4.7561 0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2630 0.8511 -2.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6182 3.1430 1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3191 6.7040 -1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1500 5.3592 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5944 4.0472 3.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8714 4.7011 2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2088 4.5441 2.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4212 -3.8756 0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3325 0.8832 -0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4562 -0.9115 -1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0886 5.3053 -1.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
1 40 1 0 0 0 0
2 30 1 0 0 0 0
2 33 1 0 0 0 0
3 21 2 0 0 0 0
4 36 1 0 0 0 0
4 74 1 0 0 0 0
5 6 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 12 2 0 0 0 0
7 17 1 0 0 0 0
7 21 1 0 0 0 0
7 52 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 28 1 0 0 0 0
9 21 1 0 0 0 0
9 27 1 0 0 0 0
9 59 1 0 0 0 0
10 34 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 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
15 50 1 0 0 0 0
16 17 2 0 0 0 0
16 51 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 24 1 0 0 0 0
19 53 1 0 0 0 0
20 25 2 0 0 0 0
20 54 1 0 0 0 0
22 23 2 0 0 0 0
22 32 1 0 0 0 0
23 31 1 0 0 0 0
23 34 1 0 0 0 0
24 26 2 0 0 0 0
24 55 1 0 0 0 0
25 26 1 0 0 0 0
25 56 1 0 0 0 0
26 37 1 0 0 0 0
27 29 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
28 36 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 33 2 0 0 0 0
29 38 1 0 0 0 0
30 31 2 0 0 0 0
30 35 1 0 0 0 0
31 62 1 0 0 0 0
32 35 2 0 0 0 0
32 63 1 0 0 0 0
33 39 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
37 68 1 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
38 40 2 0 0 0 0
38 71 1 0 0 0 0
39 41 2 0 0 0 0
39 72 1 0 0 0 0
40 41 1 0 0 0 0
41 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[[5-fluoro-2-[1-(2-hydroxyethyl)indazol-5-yl]oxyphenyl]methyl]urea
4.2 InChl
InChI=1S/C31H33FN6O3/c1-20-5-8-24(9-6-20)38-29(17-28(36-38)31(2,3)4)35-30(40)33-18-22-15-23(32)7-12-27(22)41-25-10-11-26-21(16-25)19-34-37(26)13-14-39/h5-12,15-17,19,39H,13-14,18H2,1-4H3,(H2,33,35,40)
4.3 InChlKey
LNMRSSIMGCDUTP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NCC3=C(C=CC(=C3)F)OC4=CC5=C(C=C4)N(N=C5)CCO
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
