3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 0 0 0 0 0 0999 V2000
3.5215 2.8490 -0.7961 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0533 -2.8938 1.7956 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6181 1.4765 -1.8385 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4531 2.1348 -1.7142 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9714 -2.2349 3.0957 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8934 -1.8595 -1.3205 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2003 3.2035 1.0914 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5230 3.7087 1.1057 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3358 -1.2857 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4387 -0.4166 0.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6563 0.4873 -0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4880 -2.5414 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1776 -2.1413 2.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2606 -1.5475 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8698 1.5260 -0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7135 -3.1710 0.1052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7887 0.4802 -0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2936 -0.4719 2.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5713 1.9565 -0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5952 -2.4551 -0.7045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7580 -3.0633 -1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5457 1.8539 -2.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0165 -1.3760 3.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6998 -2.2991 -2.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9945 -4.4950 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0392 -4.3873 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4066 2.4212 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4789 1.9076 -1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1575 -5.1031 -0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5107 0.8826 -4.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1498 2.8373 1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7780 2.3236 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9427 2.7884 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9915 -1.6076 -2.2522 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6013 -0.6603 -0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4133 3.2287 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8594 3.7840 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4024 4.1605 2.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0815 -1.0755 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6993 -3.5890 2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6804 -0.1327 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1622 0.1755 2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3924 -1.4191 -0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2973 2.8672 -3.2121 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5462 1.8834 -2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6720 -1.4320 3.9243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9834 -2.9744 -2.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1939 -1.4586 -2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3229 -5.0856 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9413 -4.8732 -1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2464 2.4726 1.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5881 1.5436 -2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3752 -6.1350 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5096 0.8354 -4.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2133 1.1998 -4.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7855 -0.1297 -3.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0365 3.1980 2.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5661 2.2506 -1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2560 -2.5218 -2.7955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8924 -1.2971 -1.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7433 -0.8293 -2.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4965 -0.3289 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2578 0.1705 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8436 -0.8544 0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2153 3.5228 2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1930 4.8255 0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8660 3.4241 -0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5364 3.1666 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0697 3.3254 3.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6773 4.9778 2.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3670 4.5190 2.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
1 36 2 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
2 40 1 0 0 0 0
3 4 1 0 0 0 0
3 17 1 0 0 0 0
3 22 1 0 0 0 0
4 15 2 0 0 0 0
5 13 2 0 0 0 0
5 23 1 0 0 0 0
6 24 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 33 1 0 0 0 0
7 36 1 0 0 0 0
7 65 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
11 17 2 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 25 2 0 0 0 0
17 41 1 0 0 0 0
18 23 2 0 0 0 0
18 42 1 0 0 0 0
19 27 2 0 0 0 0
19 28 1 0 0 0 0
20 21 2 0 0 0 0
20 43 1 0 0 0 0
21 24 1 0 0 0 0
21 26 1 0 0 0 0
22 30 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 29 1 0 0 0 0
25 49 1 0 0 0 0
26 29 2 0 0 0 0
26 50 1 0 0 0 0
27 31 1 0 0 0 0
27 51 1 0 0 0 0
28 32 2 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 33 2 0 0 0 0
31 57 1 0 0 0 0
32 33 1 0 0 0 0
32 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
34 61 1 0 0 0 0
35 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
37 66 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
38 69 1 0 0 0 0
38 70 1 0 0 0 0
38 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-[4-[2-[3-[(dimethylamino)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]-1-ethylpyrazol-3-yl]phenyl]-1,1-dimethylurea
4.2 InChl
InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
4.3 InChlKey
QTBWCSQGBMPECM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C=C(C(=N1)C2=CC=C(C=C2)NC(=O)N(C)C)C3=C4C=C(NC4=NC=C3)C5=CC=CC(=C5)CN(C)C
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
