3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
4.4057 2.2957 1.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5402 -3.2563 1.1593 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1624 -1.7184 -1.0258 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1285 0.3614 -0.6390 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0087 -0.9739 0.4129 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4926 0.1027 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5515 1.4442 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2617 -0.3745 -0.5844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6477 -0.6955 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8520 -0.1672 0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2227 1.6409 -0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3894 2.2230 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7726 1.9597 0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9143 1.1574 0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1088 -2.1741 -1.8721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0055 2.3963 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1274 -2.4622 -1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1261 1.9757 0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2651 -0.4334 0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9572 -2.3512 -0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0716 3.5467 -1.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0850 -3.4008 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3168 -1.7907 -1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3128 2.7055 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2583 4.2767 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2320 -3.6677 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4637 -2.0575 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3789 3.8559 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4213 -2.9961 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2681 1.1109 1.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7216 -2.5332 0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6006 -1.7228 -0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4062 3.2585 0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8437 2.9915 1.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6860 -2.4138 -0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8273 1.6143 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0889 -1.4574 -2.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4176 -3.1028 -2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0218 1.0792 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1842 -0.1083 1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5984 0.4051 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0655 -1.1810 0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6778 -2.4142 -1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2565 -2.9392 0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9323 -2.8426 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2115 3.8889 -1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1678 -3.9369 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3635 -1.0559 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3104 5.1718 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1932 -4.4007 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3529 -1.4993 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3006 4.4285 -0.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2403 0.9129 2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0243 0.2449 1.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5475 1.2517 2.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5127 -2.8686 1.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6023 -1.4582 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0548 -2.7673 -0.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 30 1 0 0 0 0
2 29 1 0 0 0 0
2 31 1 0 0 0 0
3 8 1 0 0 0 0
3 15 1 0 0 0 0
3 35 1 0 0 0 0
4 8 1 0 0 0 0
4 11 2 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
9 10 2 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
13 34 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 24 1 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 25 2 0 0 0 0
21 46 1 0 0 0 0
22 26 1 0 0 0 0
22 47 1 0 0 0 0
23 27 2 0 0 0 0
23 48 1 0 0 0 0
24 28 2 0 0 0 0
25 28 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
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3-methoxyphenyl)-1-N-[(4-methoxyphenyl)methyl]-7-N,7-N-dimethylisoquinoline-1,7-diamine
4.2 InChl
InChI=1S/C26H27N3O2/c1-29(2)21-11-10-19-15-25(20-6-5-7-23(14-20)31-4)28-26(24(19)16-21)27-17-18-8-12-22(30-3)13-9-18/h5-16H,17H2,1-4H3,(H,27,28)
4.3 InChlKey
JAWIDRNQROJAFC-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C1=CC2=C(N=C(C=C2C=C1)C3=CC(=CC=C3)OC)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
