3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 98 0 1 0 0 0 0 0999 V2000
-0.0067 6.6678 -2.3628 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8142 -3.8461 -1.2837 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5099 -0.5483 2.8755 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2244 3.6930 0.5446 N 0 0 3 0 0 0 0 0 0 0 0 0
6.5585 -1.6816 -0.1500 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8073 -3.1989 -2.2037 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2445 -2.6214 -0.3975 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2703 -1.8268 0.9536 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1753 0.1343 0.4772 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0055 4.2814 -0.7560 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1051 5.3388 -0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2856 4.9050 -1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2411 6.0911 -1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0163 5.6799 -2.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0224 2.3100 0.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5623 -2.1130 0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0224 -1.4811 1.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4558 -2.0632 -0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5180 -1.2159 1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8217 -1.4222 -0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0117 -0.5148 0.3895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6717 4.5357 1.6346 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3404 -2.6893 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0686 1.4883 1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0471 -2.6084 -2.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2433 1.7681 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8492 0.1248 1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3142 -2.7613 1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4627 0.4046 0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3181 4.4743 2.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9084 -3.2975 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6199 -0.7688 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0040 -2.8442 0.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7505 -1.5481 -1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1554 -3.5563 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4165 -0.4171 1.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4271 2.0694 1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9431 -0.7756 1.8099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7754 -0.1575 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8485 -2.6727 -3.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2828 -1.1498 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3602 -3.3236 -1.0308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9265 -1.4741 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2007 -1.9874 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9211 0.5982 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3263 3.5182 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0626 4.8766 -0.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8865 6.0782 0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7213 5.6015 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0374 4.1286 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9660 6.9043 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6005 5.4324 -2.7770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7099 5.0109 -3.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9266 6.1952 -2.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7529 -2.1115 2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4904 -0.5276 1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0594 -2.1592 1.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7145 -0.5955 2.5198 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0499 -0.8253 -1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5688 -2.2257 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0723 -0.2600 0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4680 0.4271 0.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6701 4.2993 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7470 5.5868 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0368 2.4255 0.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8650 -3.7602 1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7279 -2.5804 2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3458 3.4826 3.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3321 4.7221 2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0353 5.1903 3.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0079 -0.2096 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2266 -0.0414 -1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1945 -3.5678 0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3256 -2.5115 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5617 -0.8461 -1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3943 -1.9574 -2.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7805 -4.0306 -1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5219 -4.3563 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5421 -3.6001 -3.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5669 -1.4768 1.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5380 2.3792 2.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6588 2.8959 0.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2165 1.3400 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7382 -1.9431 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8966 -2.3928 -3.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8467 -3.6931 -3.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4126 -2.0087 -4.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1873 -2.6324 -1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0715 -3.7939 -1.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7522 -4.1008 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0795 -2.1239 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3166 -3.0084 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9007 1.6239 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 31 2 0 0 0 0
3 38 2 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
4 22 1 0 0 0 0
5 32 1 0 0 0 0
5 33 1 0 0 0 0
5 41 1 0 0 0 0
6 25 1 0 0 0 0
6 31 1 0 0 0 0
6 79 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
7 42 1 0 0 0 0
8 28 1 0 0 0 0
8 38 1 0 0 0 0
8 84 1 0 0 0 0
9 41 2 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 46 1 0 0 0 0
11 13 1 0 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
12 14 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 51 1 0 0 0 0
13 52 1 0 0 0 0
14 53 1 0 0 0 0
14 54 1 0 0 0 0
15 24 1 0 0 0 0
15 26 2 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 23 2 0 0 0 0
17 19 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
18 20 1 0 0 0 0
18 25 2 0 0 0 0
19 21 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 21 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
22 30 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
23 28 1 0 0 0 0
23 31 1 0 0 0 0
24 27 2 0 0 0 0
24 37 1 0 0 0 0
25 40 1 0 0 0 0
26 29 1 0 0 0 0
26 65 1 0 0 0 0
27 36 1 0 0 0 0
27 38 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 36 2 0 0 0 0
29 39 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
32 34 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 35 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
36 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
39 43 1 0 0 0 0
39 45 2 0 0 0 0
40 85 1 0 0 0 0
40 86 1 0 0 0 0
40 87 1 0 0 0 0
41 44 1 0 0 0 0
42 88 1 0 0 0 0
42 89 1 0 0 0 0
42 90 1 0 0 0 0
43 44 2 0 0 0 0
43 91 1 0 0 0 0
44 92 1 0 0 0 0
45 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)pyridin-3-yl]benzamide
4.2 InChl
InChI=1S/C36H48N6O3/c1-5-42(28-12-18-45-19-13-28)33-21-27(26-10-11-34(37-22-26)41-16-14-40(4)15-17-41)20-31(24(33)2)35(43)38-23-32-30-9-7-6-8-29(30)25(3)39-36(32)44/h10-11,20-22,28H,5-9,12-19,23H2,1-4H3,(H,38,43)(H,39,44)
4.3 InChlKey
SZAYCVHJDOWSNY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(C1CCOCC1)C2=CC(=CC(=C2C)C(=O)NCC3=C4CCCCC4=C(NC3=O)C)C5=CN=C(C=C5)N6CCN(CC6)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
