3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 0 0 0 0 0 0999 V2000
7.6644 -0.4248 -1.7404 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1065 0.6425 -0.3240 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3141 -1.4886 0.0821 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5295 -0.3039 0.1384 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8010 0.2871 0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4806 1.6195 0.3786 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7828 -0.2064 0.4762 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8682 3.2314 -0.1522 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0641 3.7985 -0.3853 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5889 -2.1432 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1773 -2.5672 -1.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6986 -3.6031 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1616 -0.1091 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9100 0.0228 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5301 -1.2772 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7807 -0.8171 1.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6744 0.5445 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3268 -0.7248 -2.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2936 -0.7065 1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3468 0.5886 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7291 0.5480 0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2508 1.5416 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5341 -0.5402 0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5043 -1.8571 1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9253 1.8812 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7787 1.0947 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1181 -1.7924 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9047 2.7614 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2806 -1.7781 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5933 -2.4136 -2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2461 -2.4546 -1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4453 -4.1898 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7940 -4.1451 -0.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4938 -2.0553 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4148 -0.8681 0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9183 0.7936 1.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5103 -1.4863 -1.3042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9793 -2.2241 -0.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0788 -1.8452 1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0043 -0.2224 2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7187 0.7317 -0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2530 1.4875 -1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8593 0.1749 -2.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 -1.4724 -2.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1365 -0.4584 0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3273 1.4517 0.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9575 -2.8261 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7408 2.5913 0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5132 -2.6921 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9555 2.9538 -0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0556 3.8354 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 13 2 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
3 34 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 13 1 0 0 0 0
5 22 1 0 0 0 0
5 45 1 0 0 0 0
6 20 1 0 0 0 0
6 26 1 0 0 0 0
6 48 1 0 0 0 0
7 23 1 0 0 0 0
7 26 2 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 51 1 0 0 0 0
9 28 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 2 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
20 23 2 0 0 0 0
21 46 1 0 0 0 0
22 25 2 0 0 0 0
22 28 1 0 0 0 0
23 27 1 0 0 0 0
24 27 2 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-cyclopropyl-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
4.2 InChl
InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)
4.3 InChlKey
LOLPPWBBNUVNQZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC1NC(=O)NC2=C(NN=C2)C3=NC4=C(N3)C=C(C=C4)CN5CCOCC5
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
