3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
2.0999 1.3113 0.2052 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1467 0.9216 0.8708 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6768 -1.7575 -0.2043 N 0 0 2 0 0 0 0 0 0 0 0 0
3.7668 -0.3862 0.1039 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2755 -0.7476 -0.7008 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1180 1.4802 -1.3959 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3594 -2.0123 -0.5878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8643 1.1266 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5942 -0.9209 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2849 1.0716 -0.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9672 0.1298 -0.5119 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3012 0.2492 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4829 0.1674 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4536 0.5245 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5300 0.1677 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9922 0.3245 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7969 1.8176 -1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9298 -3.3736 -1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4100 -2.7055 0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3704 -0.7066 1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6765 -0.1109 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0484 1.6011 0.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1546 -0.2459 -0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5870 -1.3501 1.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7211 -1.0552 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2549 2.3002 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3611 0.4530 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4112 1.7261 0.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8285 0.9361 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4740 2.1438 0.0859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9668 0.3419 -1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3474 -0.8905 -0.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1931 -1.4624 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3543 2.5568 -1.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5505 -3.7190 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8888 -3.3935 -1.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 -4.0896 -0.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7553 1.8751 -2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3660 -2.3217 0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6180 -3.6199 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8177 -2.9739 1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4957 -0.9495 1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5599 0.1180 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1779 2.0704 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1514 -1.2177 -0.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6462 -2.0885 2.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6558 -1.5670 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2957 3.2890 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2601 0.0099 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3504 2.2705 0.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 15 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 19 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 33 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
6 38 1 0 0 0 0
7 9 2 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 17 2 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 20 2 0 0 0 0
14 21 2 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 24 1 0 0 0 0
20 42 1 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
22 26 1 0 0 0 0
22 44 1 0 0 0 0
23 27 2 0 0 0 0
23 45 1 0 0 0 0
24 25 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 28 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
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-(1H-indol-3-yl)propanamide
4.2 InChl
InChI=1S/C22H22N4O2/c1-15-21(22(28)26(25(15)2)17-8-4-3-5-9-17)24-20(27)13-12-16-14-23-19-11-7-6-10-18(16)19/h3-11,14,23H,12-13H2,1-2H3,(H,24,27)
4.3 InChlKey
RNBKBGYUBUTRLC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)CCC3=CNC4=CC=CC=C43
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
