3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
-6.7023 -0.2007 0.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0618 -2.0993 -1.4517 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0386 -1.6440 0.5737 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2852 -0.3370 0.3809 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4992 -0.1906 0.8781 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5923 4.3493 -0.3416 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4412 -0.6839 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3536 -0.7862 -2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1213 -0.4547 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7591 -0.5883 -1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5346 -0.3888 0.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3848 -0.6640 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0599 -0.7913 -0.8317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0476 -0.7702 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4821 -0.3250 1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0913 -0.4325 1.5796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0622 0.1918 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7111 -1.9556 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1387 -2.5663 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9014 1.6081 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5988 -3.1458 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8100 2.4669 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8392 2.1100 -1.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6573 3.8194 0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6851 3.4786 -1.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1287 -0.0077 -2.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2673 -1.7679 -2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3810 -1.4712 -1.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2421 0.2904 -1.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5219 -0.9691 -1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0300 -0.1461 2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5622 -0.3328 2.5252 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3654 -2.9705 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9556 -2.0196 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8169 -3.3661 1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4192 -3.8522 -0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7790 -3.6630 -1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8543 2.1078 2.1827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9068 1.4668 -2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5804 4.5352 1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6303 3.9243 -2.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3488 -0.0455 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3480 -2.5106 -2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 42 1 0 0 0 0
2 21 1 0 0 0 0
2 43 1 0 0 0 0
3 4 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 17 2 0 0 0 0
5 11 2 0 0 0 0
6 24 2 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
18 33 1 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 24 1 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(1E)-1-hydroxyimino-2,3-dihydroinden-5-yl]-3-pyridin-4-ylpyrazol-1-yl]ethanol
4.2 InChl
InChI=1S/C19H18N4O2/c24-10-9-23-12-17(19(21-23)13-5-7-20-8-6-13)15-1-3-16-14(11-15)2-4-18(16)22-25/h1,3,5-8,11-12,24-25H,2,4,9-10H2/b22-18+
4.3 InChlKey
DEZZLWQELQORIU-RELWKKBWSA-N
4.4 Canonical SMILES
C1CC(=NO)C2=C1C=C(C=C2)C3=CN(N=C3C4=CC=NC=C4)CCO
4.5 lsomeric SMILES
C1C/C(=N\O)/C2=C1C=C(C=C2)C3=CN(N=C3C4=CC=NC=C4)CCO
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
