3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
5.7081 3.8788 -1.8877 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.7669 -4.5690 -0.7649 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4934 3.8105 -0.0952 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1150 3.2142 0.6022 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9972 0.8367 0.9967 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9911 -2.8745 0.9569 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.0917 -2.2705 -0.9289 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8023 -0.2829 1.9289 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1664 -3.2151 -0.6814 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9075 -4.4062 -1.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5376 -3.0215 0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4061 -4.2818 -1.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7044 -4.0542 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3126 -3.4227 -0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3272 -2.6394 2.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5213 -2.3950 -1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5424 -0.9072 -0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3355 -1.5469 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5131 0.1727 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8466 -0.1233 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0397 -1.1937 2.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0735 1.5037 -0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7082 0.9076 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9424 2.5248 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2579 2.2264 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2090 0.6722 1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1352 1.5200 0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1332 4.0307 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1689 3.5247 1.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7093 2.0784 -0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4302 1.7585 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5784 2.8751 -1.6326 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2994 2.5553 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8735 3.1136 -1.1724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4778 -2.3400 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5608 -5.3503 -0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7126 -4.4725 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1735 -3.8785 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0109 -2.1488 1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8077 -3.4469 -1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9154 -5.1887 -1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7867 -3.9111 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4352 -4.9507 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4001 -2.8116 2.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7965 -3.3273 3.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8434 -3.4394 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6764 -2.0654 -2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2326 -0.7274 -2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6630 -0.8292 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3906 -1.5832 -0.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2519 -1.9533 0.7738 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3599 -1.0273 3.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9733 -0.9538 2.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0397 1.6766 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7359 0.6802 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8107 -0.3857 1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4424 3.5376 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9466 3.7542 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9480 5.1069 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5020 2.6543 2.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1904 3.8596 2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8895 4.3345 2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7056 1.9009 -1.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7922 1.3712 1.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2476 3.3094 -2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3055 2.7475 0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 14 2 0 0 0 0
3 24 1 0 0 0 0
3 28 1 0 0 0 0
4 25 1 0 0 0 0
4 29 1 0 0 0 0
5 26 2 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 21 1 0 0 0 0
8 26 1 0 0 0 0
8 56 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
15 21 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 20 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
20 23 2 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 24 1 0 0 0 0
22 54 1 0 0 0 0
23 25 1 0 0 0 0
23 55 1 0 0 0 0
24 25 2 0 0 0 0
26 27 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 32 1 0 0 0 0
30 63 1 0 0 0 0
31 33 2 0 0 0 0
31 64 1 0 0 0 0
32 34 2 0 0 0 0
32 65 1 0 0 0 0
33 34 1 0 0 0 0
33 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[(3R)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]ethyl]-4-fluorobenzamide
4.2 InChl
InChI=1S/C26H32FN3O4/c1-33-23-14-19-9-12-30(17-21(19)15-24(23)34-2)26(32)20-4-3-11-29(16-20)13-10-28-25(31)18-5-7-22(27)8-6-18/h5-8,14-15,20H,3-4,9-13,16-17H2,1-2H3,(H,28,31)/t20-/m1/s1
4.3 InChlKey
MWLKUSHZNSYRKK-HXUWFJFHSA-N
4.4 Canonical SMILES
COC1=C(C=C2CN(CCC2=C1)C(=O)C3CCCN(C3)CCNC(=O)C4=CC=C(C=C4)F)OC
4.5 lsomeric SMILES
COC1=C(C=C2CN(CCC2=C1)C(=O)[C@@H]3CCCN(C3)CCNC(=O)C4=CC=C(C=C4)F)OC
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
