3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-2.8314 -1.9655 -0.9100 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9691 0.1463 1.6624 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6625 -5.4225 1.2710 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2725 3.2158 -0.1192 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0580 0.8577 -0.5428 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3722 2.3033 -0.5229 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6360 -2.8790 -1.2987 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0998 -1.6178 -1.2819 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4235 -1.0926 -0.2837 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5862 2.1757 -0.2727 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6317 3.2696 -0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9621 2.3236 -0.9158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8268 4.0223 0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7915 -0.0563 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6805 2.5482 0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2768 -1.3771 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4542 3.6089 1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5149 -3.4383 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0233 -4.8115 0.1356 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9287 -2.4762 0.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8828 1.7658 0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4997 -4.8910 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8116 0.4361 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1193 2.3378 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9769 -0.3219 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2846 1.5800 0.3236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2134 0.2502 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4343 -0.4917 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7044 2.2951 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4315 3.1838 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0214 4.2724 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8848 0.5976 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3926 3.3062 -0.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6509 1.5597 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9060 2.2094 -2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4423 4.8007 1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1118 4.0240 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2892 -5.4252 -0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9696 -2.5599 1.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4201 -3.2971 -2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8024 -4.3214 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8113 -5.9280 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0369 -4.4974 -0.5222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8524 -0.0250 -0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2084 3.3741 0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2405 2.0426 0.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3387 -6.3376 1.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 14 2 0 0 0 0
3 19 1 0 0 0 0
3 47 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 32 1 0 0 0 0
6 15 2 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 40 1 0 0 0 0
8 16 2 0 0 0 0
9 28 3 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 30 1 0 0 0 0
11 31 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 17 2 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
16 20 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-5-(1-hydroxyethyl)-1H-pyrazole-3-carboxamide
4.2 InChl
InChI=1S/C19H19ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11-12,27H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-,12?/m0/s1
4.3 InChlKey
BLIJXOOIHRSQRB-PXYINDEMSA-N
4.4 Canonical SMILES
CC(CN1C=CC(=N1)C2=CC(=C(C=C2)C#N)Cl)NC(=O)C3=NNC(=C3)C(C)O
4.5 lsomeric SMILES
C[C@@H](CN1C=CC(=N1)C2=CC(=C(C=C2)C#N)Cl)NC(=O)C3=NNC(=C3)C(C)O
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
