3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
-4.7330 -1.5810 1.5726 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9755 0.0672 -0.0675 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3770 2.4156 -0.9136 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5578 -1.2981 -0.8184 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2595 -1.6413 -0.7823 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4107 0.9285 -1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4261 0.1651 0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9151 2.3644 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8738 1.6185 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2604 -0.8590 0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8211 -1.0048 0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9098 -0.2182 1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3753 -1.9289 -0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0928 -1.2813 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5434 -0.3567 0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0088 -2.0673 -0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5905 0.4506 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6979 -0.5764 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8237 -0.0542 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3323 -1.4252 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2759 -0.4990 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5229 1.7328 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0181 0.6560 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7093 2.4620 0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9346 1.9307 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7223 0.5046 -2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3188 0.9243 -1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7595 -0.4006 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8773 -0.3042 -0.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4900 2.8271 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5726 2.9518 -1.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9680 1.6615 0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5192 2.0472 1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6752 3.3837 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2515 0.5014 1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0813 -2.5452 -1.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1290 0.2604 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6767 -2.7921 -1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6350 -2.3543 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9516 0.4371 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5800 2.1633 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2173 -1.9627 -1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9687 0.2420 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6745 3.4556 1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8408 2.5179 0.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 34 1 0 0 0 0
4 5 1 0 0 0 0
4 19 1 0 0 0 0
4 42 1 0 0 0 0
5 18 2 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
13 16 2 0 0 0 0
13 36 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
17 22 2 0 0 0 0
18 21 1 0 0 0 0
19 23 2 0 0 0 0
20 21 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
23 25 1 0 0 0 0
23 43 1 0 0 0 0
24 25 2 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[(E)-2-(1H-indazol-3-yl)ethenyl]phenyl]-piperazin-1-ylmethanone
4.2 InChl
InChI=1S/C20H20N4O/c25-20(24-13-11-21-12-14-24)16-8-5-15(6-9-16)7-10-19-17-3-1-2-4-18(17)22-23-19/h1-10,21H,11-14H2,(H,22,23)/b10-7+
4.3 InChlKey
YYLKKYCXAOBSRM-JXMROGBWSA-N
4.4 Canonical SMILES
C1CN(CCN1)C(=O)C2=CC=C(C=C2)C=CC3=NNC4=CC=CC=C43
4.5 lsomeric SMILES
C1CN(CCN1)C(=O)C2=CC=C(C=C2)/C=C/C3=NNC4=CC=CC=C43
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
