3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
4.0812 -1.4580 -1.9068 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.4603 1.8486 -0.5559 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6562 -2.1933 0.4702 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3668 -0.2604 0.1081 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7251 0.5721 -0.2930 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3535 1.3468 0.7403 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2989 0.7344 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3331 -0.3933 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0752 1.5749 -0.2246 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0339 0.0997 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3156 0.4884 -1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9892 1.1039 1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9421 -0.7396 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5763 -1.7429 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2261 2.1202 -1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1746 -2.1018 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4842 -2.6007 0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5540 -0.9864 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8040 -0.1827 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1515 0.8632 1.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8052 -0.3771 -0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4042 1.4684 2.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0077 0.8156 -0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8505 2.0937 0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9266 1.3819 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9838 -0.3469 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8143 0.2678 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6092 1.9986 1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2585 1.3424 1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6246 0.2905 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5880 -2.1308 0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1583 2.1387 -1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3769 1.5412 -2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5252 3.1496 -1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3980 -2.8432 0.4421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6506 -3.6627 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4741 0.7422 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6533 2.1693 1.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8904 0.7021 2.7711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0663 2.0164 2.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8420 1.0679 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5062 1.6483 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6158 -0.0875 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
3 18 2 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
4 37 1 0 0 0 0
5 6 1 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
6 20 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 16 2 0 0 0 0
14 17 2 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-1,3-dimethyl-N-(1,1,3-trimethyl-3H-2-benzofuran-4-yl)pyrazole-4-carboxamide
4.2 InChl
InChI=1S/C17H20ClN3O2/c1-9-13(15(18)21(5)20-9)16(22)19-12-8-6-7-11-14(12)10(2)23-17(11,3)4/h6-8,10H,1-5H3,(H,19,22)
4.3 InChlKey
NRTLIYOWLVMQBO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1C2=C(C=CC=C2NC(=O)C3=C(N(N=C3C)C)Cl)C(O1)(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
