3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
3.4121 -1.4373 1.6566 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7360 -1.7943 -1.0792 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8201 -2.7655 0.1248 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1331 -1.7950 -1.0727 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3930 3.1072 -0.1477 N 0 0 2 0 0 0 0 0 0 0 0 0
0.3042 2.3150 0.9015 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2255 1.2170 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4439 3.3193 -1.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7570 1.9779 -1.9895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4375 1.0589 -1.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7648 1.6893 1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9223 0.3754 1.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8419 4.4084 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6576 0.7609 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2686 0.0335 -1.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7610 -0.6331 0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9266 -0.8102 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3225 -0.5848 0.9419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8141 1.2523 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1529 -1.4484 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6444 0.3888 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3138 -0.9617 -0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7418 -2.6284 2.0642 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1064 -1.4607 -1.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0087 -3.1440 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1762 -2.4403 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9459 2.9847 1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3699 3.8496 -1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0893 3.9345 -2.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4031 2.1533 -2.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1632 1.4995 -2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3715 2.4603 2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3083 1.1478 2.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8191 0.5061 2.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5359 4.3023 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3907 4.9539 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0020 5.0323 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4096 -0.0992 -2.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4427 -0.9888 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0941 2.2980 0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5483 0.7743 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8071 -2.3845 2.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3928 -3.1682 2.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5384 -3.2712 1.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6210 -2.3499 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5786 -1.1519 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1955 -0.6645 -2.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0376 -2.6410 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5097 -2.9061 -1.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8456 -4.2241 -0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7605 -3.0701 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7357 -3.0746 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8601 -1.7002 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 23 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 15 2 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 17 2 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
19 21 2 0 0 0 0
19 40 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
4.2 InChl
InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3
4.3 InChlKey
KGPAYJZAMGEDIQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)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
