3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 80 0 1 0 0 0 0 0999 V2000
10.5982 1.7891 -0.2759 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2787 -0.8749 0.1168 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9107 -2.8441 -0.8651 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3490 0.7520 0.9172 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1599 2.3945 -1.7089 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8836 -0.3827 -0.0022 N 0 0 2 0 0 0 0 0 0 0 0 0
-2.8586 0.9941 0.1493 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6054 -0.1700 -0.3224 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1954 -1.4833 0.9179 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8353 0.7260 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5541 -2.0934 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2814 0.2885 0.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6281 -1.0554 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5117 0.0845 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4977 -0.8371 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2920 1.2378 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9762 -1.4360 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6321 0.8508 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9736 -0.4850 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0959 -0.3569 -0.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3403 -0.7840 0.7622 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5400 0.5182 -1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5268 0.5391 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9710 -0.3359 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7713 0.9663 -1.1043 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9058 1.1737 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1925 1.5358 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9396 2.1720 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5307 -1.2118 -0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8398 -0.9347 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2172 0.4731 0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5851 1.8648 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1252 2.4395 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8275 -1.2657 -1.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5083 2.8718 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2534 3.5067 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1727 -2.5362 -0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7752 -1.9626 0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5340 3.8550 0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1055 -3.5640 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4029 -3.2775 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9516 -3.1422 0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4515 -2.2850 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2063 -1.1289 1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6737 1.4647 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6647 1.2216 1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8501 -2.7882 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4623 -2.6683 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2755 0.2009 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3970 1.0828 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7336 -0.9108 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5663 -1.8624 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0319 2.2830 -0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2479 -2.4782 0.4935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7625 -1.4643 1.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1200 0.8590 -2.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5492 -0.6768 1.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1307 1.6419 -1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6780 -0.4098 -0.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3315 0.6390 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3361 2.9868 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5908 1.7127 1.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8875 3.1522 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2919 -2.1328 -1.5396 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7855 -0.4366 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
12.8743 -1.5415 -0.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4996 3.1635 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5073 4.2882 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7901 -1.7600 0.7316 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7729 4.8950 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8272 -4.5927 -0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1249 -4.0809 0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8627 -2.3146 0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2281 -4.0606 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9815 -3.2935 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 33 1 0 0 0 0
2 19 1 0 0 0 0
2 34 1 0 0 0 0
3 37 1 0 0 0 0
3 42 1 0 0 0 0
4 31 2 0 0 0 0
5 32 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 23 1 0 0 0 0
7 32 1 0 0 0 0
7 60 1 0 0 0 0
8 26 1 0 0 0 0
8 29 1 0 0 0 0
8 59 1 0 0 0 0
9 11 1 0 0 0 0
9 43 1 0 0 0 0
9 44 1 0 0 0 0
10 12 1 0 0 0 0
10 45 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 13 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 20 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 18 1 0 0 0 0
16 53 1 0 0 0 0
17 19 1 0 0 0 0
17 54 1 0 0 0 0
18 19 2 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 55 1 0 0 0 0
22 25 2 0 0 0 0
22 56 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 31 1 0 0 0 0
27 35 1 0 0 0 0
28 32 1 0 0 0 0
28 36 2 0 0 0 0
29 30 2 0 0 0 0
29 37 1 0 0 0 0
30 31 1 0 0 0 0
30 38 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
35 39 2 0 0 0 0
35 67 1 0 0 0 0
36 39 1 0 0 0 0
36 68 1 0 0 0 0
37 40 2 0 0 0 0
38 41 2 0 0 0 0
38 69 1 0 0 0 0
39 70 1 0 0 0 0
40 41 1 0 0 0 0
40 71 1 0 0 0 0
41 72 1 0 0 0 0
42 73 1 0 0 0 0
42 74 1 0 0 0 0
42 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]phenyl]-5-methoxy-9-oxo-10H-acridine-4-carboxamide
4.2 InChl
InChI=1S/C34H33N3O5/c1-40-28-9-5-7-26-32(28)36-31-25(33(26)38)6-4-8-27(31)34(39)35-24-12-10-21(11-13-24)14-16-37-17-15-22-18-29(41-2)30(42-3)19-23(22)20-37/h4-13,18-19H,14-17,20H2,1-3H3,(H,35,39)(H,36,38)
4.3 InChlKey
OSFCMRGOZNQUSW-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC2=C1NC3=C(C2=O)C=CC=C3C(=O)NC4=CC=C(C=C4)CCN5CCC6=CC(=C(C=C6C5)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
