3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 91 0 1 0 0 0 0 0999 V2000
5.9104 1.7921 1.9090 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1228 2.2869 -0.8157 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4368 -0.9794 -1.6491 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7760 -1.7585 0.2351 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9138 0.9547 0.8197 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0913 3.5105 -0.6214 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6178 -3.5590 0.0229 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.5773 -2.4407 0.1874 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2248 1.4051 -0.0366 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2571 5.0145 -1.2059 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4066 -3.6220 -1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3296 -2.7664 1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5117 -2.2260 -1.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7775 -1.4125 0.5398 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9077 -1.1689 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3367 -4.9023 0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1771 -5.5432 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1292 -0.4104 1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3514 0.0836 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5795 0.8301 1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6883 1.0775 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9184 -4.7205 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6494 -3.7252 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0226 -4.9556 0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5156 -2.9650 -0.9586 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1423 -4.1954 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4114 -3.2001 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7705 1.4585 3.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2057 2.4590 -2.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0117 -1.4084 -0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2938 -0.7652 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3628 0.5966 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4428 -1.5531 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5809 1.1706 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6607 -0.9790 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7298 0.3828 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1545 2.7680 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7851 3.3461 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5184 3.3643 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7650 2.8023 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7311 4.4850 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4813 4.4428 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5727 2.8375 1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0062 5.0424 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8379 3.4152 1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0546 4.5189 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6201 -3.1406 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8990 2.3522 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9465 -4.2796 -1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4112 -4.0199 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2171 -3.3042 1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6556 -2.6119 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5423 -1.9425 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2430 -2.2590 -2.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2242 -5.5464 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0469 -4.8506 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4225 -5.7071 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9913 -6.5452 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0304 -0.6627 2.5051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4103 0.2193 -2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3323 -3.5376 -1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2218 -5.7269 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6533 -2.2157 -1.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8314 -4.3892 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0730 2.3393 3.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4436 0.6440 3.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7272 1.2518 3.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5693 3.4762 -2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2207 2.3867 -2.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9366 1.7772 -2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1732 -2.6677 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3330 -2.6041 -0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5925 2.2193 0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3469 0.8931 -0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9455 1.9548 1.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2256 4.9197 -1.7752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4136 1.9764 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2017 5.9083 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6401 3.0213 1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0378 4.9783 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6050 -3.6078 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9531 -3.6442 0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3108 -3.2849 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9251 2.6390 1.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6139 2.9419 0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2826 2.5795 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 28 1 0 0 0 0
2 21 1 0 0 0 0
2 29 1 0 0 0 0
3 30 2 0 0 0 0
4 35 1 0 0 0 0
4 47 1 0 0 0 0
5 36 1 0 0 0 0
5 48 1 0 0 0 0
6 37 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
8 27 1 0 0 0 0
8 30 1 0 0 0 0
8 71 1 0 0 0 0
9 32 1 0 0 0 0
9 37 1 0 0 0 0
9 74 1 0 0 0 0
10 41 1 0 0 0 0
10 42 2 0 0 0 0
11 13 1 0 0 0 0
11 49 1 0 0 0 0
11 50 1 0 0 0 0
12 14 1 0 0 0 0
12 51 1 0 0 0 0
12 52 1 0 0 0 0
13 15 1 0 0 0 0
13 53 1 0 0 0 0
13 54 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
16 17 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
17 22 1 0 0 0 0
17 57 1 0 0 0 0
17 58 1 0 0 0 0
18 20 1 0 0 0 0
18 59 1 0 0 0 0
19 21 1 0 0 0 0
19 60 1 0 0 0 0
20 21 2 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 61 1 0 0 0 0
24 26 2 0 0 0 0
24 62 1 0 0 0 0
25 27 2 0 0 0 0
25 63 1 0 0 0 0
26 27 1 0 0 0 0
26 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 34 2 0 0 0 0
33 35 1 0 0 0 0
33 72 1 0 0 0 0
34 36 1 0 0 0 0
34 73 1 0 0 0 0
35 36 2 0 0 0 0
37 38 1 0 0 0 0
38 40 2 0 0 0 0
38 42 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
39 43 2 0 0 0 0
40 75 1 0 0 0 0
41 44 2 0 0 0 0
42 76 1 0 0 0 0
43 45 1 0 0 0 0
43 77 1 0 0 0 0
44 46 1 0 0 0 0
44 78 1 0 0 0 0
45 46 2 0 0 0 0
45 79 1 0 0 0 0
46 80 1 0 0 0 0
47 81 1 0 0 0 0
47 82 1 0 0 0 0
47 83 1 0 0 0 0
48 84 1 0 0 0 0
48 85 1 0 0 0 0
48 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]carbamoyl]-4,5-dimethoxyphenyl]quinoline-3-carboxamide
4.2 InChl
InChI=1S/C38H38N4O6/c1-45-33-18-25-14-16-42(23-28(25)19-34(33)46-2)15-13-24-9-11-29(12-10-24)40-38(44)30-20-35(47-3)36(48-4)21-32(30)41-37(43)27-17-26-7-5-6-8-31(26)39-22-27/h5-12,17-22H,13-16,23H2,1-4H3,(H,40,44)(H,41,43)
4.3 InChlKey
LGGHDPFKSSRQNS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2CN(CCC2=C1)CCC3=CC=C(C=C3)NC(=O)C4=CC(=C(C=C4NC(=O)C5=CC6=CC=CC=C6N=C5)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
