3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
-1.6031 2.5838 0.3947 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2440 -1.4898 -0.5006 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6678 -2.1892 1.6155 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4947 0.4614 -0.1549 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3195 -0.5260 1.0488 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3828 -1.3721 1.1026 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2228 2.2559 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2604 1.0188 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6504 2.7606 0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1612 -0.0731 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5431 1.6638 0.6879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3528 3.3505 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0873 2.8966 -0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5891 -0.4099 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9197 -1.1541 -1.2315 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0017 -2.0150 -1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5569 1.6013 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7055 -2.0937 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6604 0.8141 1.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4090 1.4013 -0.6231 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8791 -3.0054 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6297 -0.1871 1.6597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3785 0.4003 -0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4887 -0.3939 0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4988 -1.4384 0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2759 -2.4806 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9827 -2.3804 -1.8923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8092 1.9657 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2651 0.5821 -1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6228 1.2963 -2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0787 3.1115 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6418 3.6178 0.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2058 -0.8975 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7218 -0.4759 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2239 1.4129 1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5664 2.0555 0.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3809 4.2305 -0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7475 3.6586 -1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6752 3.7258 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1434 2.0647 -1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3559 -1.0621 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2813 -2.6027 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9921 0.9716 2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3786 2.0186 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3252 -2.9519 1.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6476 -2.7278 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5748 -4.0416 -0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6981 -0.7948 2.5582 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0303 0.2797 -1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9903 -2.3085 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8310 -3.4755 -0.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2757 -2.5314 -2.7147 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4158 -1.3835 -2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7796 -3.1252 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 25 1 0 0 0 0
2 26 1 0 0 0 0
3 25 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 6 1 0 0 0 0
5 14 2 0 0 0 0
6 18 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 43 1 0 0 0 0
20 23 2 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 24 2 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
23 49 1 0 0 0 0
24 25 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-[2-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]ethoxy]benzoate
4.2 InChl
InChI=1S/C21H27N3O3/c1-3-26-21(25)18-5-7-19(8-6-18)27-15-12-17-10-13-24(14-11-17)20-9-4-16(2)22-23-20/h4-9,17H,3,10-15H2,1-2H3
4.3 InChlKey
KCHIOGFOPPOUJC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC=C(C=C1)OCCC2CCN(CC2)C3=NN=C(C=C3)C
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
