3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
-3.3303 -0.0768 -0.0859 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6727 -0.8986 -1.9539 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1110 0.2717 1.0590 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1295 -0.6443 1.1128 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7323 1.4684 0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6098 1.3127 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9157 -0.0074 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4226 -0.0722 1.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2288 -0.6673 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4403 2.6501 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2825 -0.6686 0.4769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3024 2.3827 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7370 3.7065 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6109 3.5770 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5097 -1.9550 0.8364 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3274 -0.9984 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0731 0.1626 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2740 -2.0422 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8734 -2.1705 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8701 -0.3904 -1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0711 -2.5952 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6319 -0.5754 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8693 -1.7693 -1.5183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2974 -0.7739 2.3923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8849 0.8259 1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4821 2.7662 0.5568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3502 2.3046 -0.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2492 4.6460 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1324 4.4150 -1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8313 -2.6644 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0974 1.2355 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6557 -2.6948 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4510 -3.0692 0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4606 -1.0826 -0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7753 0.5042 -0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4939 0.2522 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0702 -3.6688 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4906 -2.1998 -2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6639 -1.8683 -2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 22 1 0 0 0 0
2 39 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
4 7 2 0 0 0 0
5 6 1 0 0 0 0
5 10 2 0 0 0 0
6 7 1 0 0 0 0
6 12 2 0 0 0 0
7 9 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 15 2 0 0 0 0
10 13 1 0 0 0 0
10 26 1 0 0 0 0
11 17 2 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 14 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
16 19 2 0 0 0 0
16 22 1 0 0 0 0
17 20 1 0 0 0 0
17 31 1 0 0 0 0
18 21 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[5-(1-benzylindazol-3-yl)furan-2-yl]methanol
4.2 InChl
InChI=1S/C19H16N2O2/c22-13-15-10-11-18(23-15)19-16-8-4-5-9-17(16)21(20-19)12-14-6-2-1-3-7-14/h1-11,22H,12-13H2
4.3 InChlKey
OQQVFCKUDYMWGV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)C4=CC=C(O4)CO
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
