3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 0 0 0 0 0 0999 V2000
6.6826 1.3200 0.2390 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.3292 -1.1358 -0.2311 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4461 -0.4197 -2.0703 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0957 1.4591 0.7374 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7387 -1.9296 -0.1308 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0331 2.7819 1.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9305 3.5873 0.5589 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5758 -2.7273 0.4416 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4404 1.4847 -0.3848 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5905 -1.2172 -1.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7834 -0.4870 -0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8132 -1.9990 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5820 -1.9533 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2343 -2.7215 0.6160 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6662 0.8152 -0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0158 -1.1390 -0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3382 -1.1824 -1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7814 1.4656 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6371 -2.7007 0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1311 -0.4886 -0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4628 -3.4826 1.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7306 -1.1738 -1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0139 0.8137 0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3786 -1.9311 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9173 -3.4500 1.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1523 2.7814 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3014 3.1459 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6186 -1.8990 0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8913 2.2214 -0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7064 0.3261 -3.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3239 -2.7316 0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3530 2.4413 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0882 3.0154 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9565 1.5204 1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 2.6685 -0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2954 1.1736 1.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0307 1.7477 0.4619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0392 -0.5158 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9594 -1.9485 -2.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1171 -2.1538 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8363 -0.6082 -2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7677 2.4708 0.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0944 -3.3073 1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9198 -4.0894 2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6515 0.9623 -0.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5495 -4.0261 2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6538 2.6401 -1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3659 4.2292 -0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8823 -2.6988 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6329 -1.2561 1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6075 -2.3496 0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2980 3.0243 -0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3076 1.5789 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7164 2.6681 0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1582 -0.3302 -3.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0618 1.0762 -2.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4348 0.8749 -3.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4093 -2.6091 0.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1136 -3.7960 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0376 -2.3846 1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6625 3.7550 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3877 1.0680 2.4872 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9894 3.1269 -1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7522 0.4538 2.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
2 20 1 0 0 0 0
2 28 1 0 0 0 0
3 22 1 0 0 0 0
3 30 1 0 0 0 0
4 23 1 0 0 0 0
4 29 1 0 0 0 0
5 24 1 0 0 0 0
5 31 1 0 0 0 0
6 27 1 0 0 0 0
6 32 1 0 0 0 0
7 26 2 0 0 0 0
8 12 2 0 0 0 0
8 25 1 0 0 0 0
9 15 1 0 0 0 0
9 26 1 0 0 0 0
9 45 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
14 19 2 0 0 0 0
14 21 1 0 0 0 0
15 18 2 0 0 0 0
16 20 1 0 0 0 0
16 40 1 0 0 0 0
17 22 1 0 0 0 0
17 41 1 0 0 0 0
18 23 1 0 0 0 0
18 42 1 0 0 0 0
19 24 1 0 0 0 0
19 43 1 0 0 0 0
20 23 2 0 0 0 0
21 25 2 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 61 1 0 0 0 0
34 36 2 0 0 0 0
34 62 1 0 0 0 0
35 37 2 0 0 0 0
35 63 1 0 0 0 0
36 37 1 0 0 0 0
36 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-chlorophenoxy)-N-[2-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-4,5-dimethoxyphenyl]acetamide
4.2 InChl
InChI=1S/C28H27ClN2O6/c1-33-24-12-17-9-10-30-23(21(17)14-26(24)35-3)11-18-13-25(34-2)27(36-4)15-22(18)31-28(32)16-37-20-7-5-19(29)6-8-20/h5-10,12-15H,11,16H2,1-4H3,(H,31,32)
4.3 InChlKey
RPTYGFOCLSKSEU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)C=CN=C2CC3=CC(=C(C=C3NC(=O)COC4=CC=C(C=C4)Cl)OC)OC)OC
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
