3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
4.7266 -3.1247 1.2766 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9612 -1.6891 -1.0140 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0136 0.4085 -0.5735 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8548 -1.0814 0.3254 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3543 0.0861 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4550 1.4192 0.3275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1026 -0.3548 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4906 -0.7397 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7172 -0.2471 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1205 1.6788 -0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3111 2.2259 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6981 1.8985 0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8208 1.0690 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1216 -2.1068 -1.8429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0905 2.4641 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3461 -2.3778 -1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2050 2.0599 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1457 3.6275 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3748 2.8190 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7603 -2.4501 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1341 -0.5781 0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3033 -3.3327 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5251 -1.6741 -1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3154 4.3868 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4300 3.9825 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4394 -3.5838 0.7717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6611 -1.9250 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5665 2.3882 1.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6183 -2.8800 0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8976 -2.3687 0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4112 -1.7602 -0.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3602 3.2555 0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8015 2.9231 1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4794 -2.4045 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7524 1.4984 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3199 -1.3735 -2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1537 -3.0349 -2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1674 1.1558 1.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2902 3.9574 -1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7252 -2.9659 -0.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0593 -3.0305 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4560 -2.4905 -1.1935 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9155 -1.3440 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4735 0.2615 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0843 -0.2671 1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3943 -3.8938 0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5718 -0.9263 -2.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3587 5.2923 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3348 4.5837 -0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4004 -4.3296 1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5422 -1.3412 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6294 1.2958 1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4955 2.7406 0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5084 2.7859 2.3366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6810 -2.6918 1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7413 -1.2981 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2598 -2.5792 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
1 30 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
2 34 1 0 0 0 0
3 7 1 0 0 0 0
3 10 2 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
8 9 2 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
11 32 1 0 0 0 0
12 13 2 0 0 0 0
12 33 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
18 24 1 0 0 0 0
18 39 1 0 0 0 0
19 25 1 0 0 0 0
19 28 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 26 1 0 0 0 0
22 46 1 0 0 0 0
23 27 2 0 0 0 0
23 47 1 0 0 0 0
24 25 2 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
26 29 2 0 0 0 0
26 50 1 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 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
4. 国际命名与标识
4.1 IUPAC Name
1-N-[(4-methoxyphenyl)methyl]-7-N,7-N-dimethyl-3-(3-methylphenyl)isoquinoline-1,7-diamine
4.2 InChl
InChI=1S/C26H27N3O/c1-18-6-5-7-21(14-18)25-15-20-10-11-22(29(2)3)16-24(20)26(28-25)27-17-19-8-12-23(30-4)13-9-19/h5-16H,17H2,1-4H3,(H,27,28)
4.3 InChlKey
TZPJOBZNMIFLFF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)C2=NC(=C3C=C(C=CC3=C2)N(C)C)NCC4=CC=C(C=C4)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
