3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 86 0 1 0 0 0 0 0999 V2000
-8.0388 2.1125 0.0601 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0524 -4.1448 1.3774 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6535 -3.2648 2.9381 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2389 1.0181 -0.9319 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0545 1.4538 0.4648 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4166 -1.0777 -0.3107 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6738 -2.6206 -0.5948 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8220 -3.1489 -1.4901 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.0070 -0.2141 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8935 -0.1932 1.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5129 -0.7706 1.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4328 1.0783 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3688 1.1143 -1.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6254 2.2496 -1.4306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5225 -0.2145 -1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1806 2.3709 -0.9497 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0740 -0.1516 -0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9319 1.2047 -0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0934 2.0564 -0.3350 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1055 3.5867 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6549 1.3009 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4473 1.6922 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8875 1.1921 -1.7646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0420 3.8947 1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9873 2.7370 0.9552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7106 1.3713 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3337 1.3840 0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4338 1.2753 -1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1371 0.5019 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2209 2.6095 1.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0657 1.4856 2.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3874 0.3695 0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9249 1.4154 1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5975 -0.5897 -0.7523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2671 -1.0700 -1.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8838 -2.0962 -1.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6874 -2.1183 -2.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4731 -2.6469 -2.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2204 -2.6661 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0140 -3.2660 0.6325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2071 -3.5415 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9900 -2.1453 1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8804 -3.5340 1.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2893 -0.9142 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7289 -0.8830 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0779 0.7381 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7700 -0.2134 2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4193 -1.8464 1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3591 1.0472 -2.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1965 3.1264 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6646 2.2158 -2.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5568 -0.3138 -2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0083 -1.0973 -0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1848 2.5211 0.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7202 3.2630 -1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5369 -1.0488 -1.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0710 -0.1681 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0465 1.7990 -1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1125 4.0268 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5307 4.0417 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4648 1.3100 1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0870 1.1117 -2.8298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4972 3.8826 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5466 4.8559 0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2183 1.3920 1.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2105 1.2357 -2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6340 3.4125 2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9938 1.5594 3.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5206 2.3829 2.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4685 0.6003 2.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9639 -0.5480 0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8963 1.2912 1.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2122 -0.6516 -2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1822 -2.5233 -3.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0399 -3.4733 -2.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0519 -4.0108 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0319 -2.4822 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9680 -1.0539 1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5975 -2.4983 2.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6265 -4.3158 2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 43 1 0 0 0 0
2 80 1 0 0 0 0
3 43 2 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 19 1 0 0 0 0
5 26 1 0 0 0 0
5 65 1 0 0 0 0
6 34 2 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 36 1 0 0 0 0
7 39 1 0 0 0 0
8 41 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 44 1 0 0 0 0
10 11 1 0 0 0 0
10 45 1 0 0 0 0
10 46 1 0 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 49 1 0 0 0 0
14 16 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 17 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
18 21 2 0 0 0 0
18 23 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
19 58 1 0 0 0 0
20 24 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 27 1 0 0 0 0
21 61 1 0 0 0 0
22 25 2 0 0 0 0
22 29 1 0 0 0 0
23 28 2 0 0 0 0
23 62 1 0 0 0 0
24 25 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 30 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 31 1 0 0 0 0
28 66 1 0 0 0 0
29 32 2 0 0 0 0
29 34 1 0 0 0 0
30 33 2 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 33 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
34 35 1 0 0 0 0
35 37 2 0 0 0 0
35 73 1 0 0 0 0
36 38 2 0 0 0 0
37 38 1 0 0 0 0
37 74 1 0 0 0 0
38 75 1 0 0 0 0
39 40 2 0 0 0 0
39 42 1 0 0 0 0
40 41 1 0 0 0 0
40 43 1 0 0 0 0
41 76 1 0 0 0 0
42 77 1 0 0 0 0
42 78 1 0 0 0 0
42 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[6-[3-[4-[1-(cyclopropanecarbonyl)piperidin-4-yl]-2-methylanilino]-2,3-dihydro-1H-inden-4-yl]pyridin-2-yl]-5-methylpyrazole-4-carboxylic acid
4.2 InChl
InChI=1S/C35H37N5O3/c1-21-19-26(23-15-17-39(18-16-23)34(41)25-9-10-25)12-13-29(21)37-31-14-11-24-5-3-6-27(33(24)31)30-7-4-8-32(38-30)40-22(2)28(20-36-40)35(42)43/h3-8,12-13,19-20,23,25,31,37H,9-11,14-18H2,1-2H3,(H,42,43)
4.3 InChlKey
MAUQVVDVXCBOHQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)C2CCN(CC2)C(=O)C3CC3)NC4CCC5=C4C(=CC=C5)C6=NC(=CC=C6)N7C(=C(C=N7)C(=O)O)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
