3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
95100 0 1 0 0 0 0 0999 V2000
-0.3124 -2.4097 1.3158 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5942 -2.3346 -1.7883 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6534 -2.7987 -3.2447 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3021 -2.9762 -1.2963 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1880 -2.1973 2.9618 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9895 -3.5844 0.5769 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3813 2.6068 -1.5979 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1688 4.3864 0.4031 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1938 -0.9940 1.5085 N 0 0 2 0 0 0 0 0 0 0 0 0
4.7982 2.4962 -0.7479 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.9928 -1.3361 0.0743 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5567 1.9063 0.5967 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5710 -1.7786 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1411 0.4329 0.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4101 -1.8547 2.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4059 1.5364 -1.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9215 -1.6426 2.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5854 -1.9220 0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4469 0.3749 -1.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0888 -0.2935 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3775 -0.1052 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4682 2.7425 1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2374 -2.1030 -1.6082 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6093 -1.0664 1.8908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8541 -0.2394 1.7812 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2831 -2.3079 0.3611 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6448 3.6932 -0.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5279 1.0812 -0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6851 -1.6367 -0.6184 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1815 2.7070 0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9433 -2.5025 -1.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9640 -2.5957 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4691 -1.5811 1.7796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3753 -2.2770 0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3467 1.2955 -1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9137 1.9764 0.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9286 3.6642 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2369 1.7162 0.7970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5517 2.4050 -0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2134 2.6400 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7312 3.6307 -1.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0395 1.6827 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1188 3.0859 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9377 3.3002 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1945 -1.7272 -4.0666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5893 -4.3724 -1.2569 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3089 -1.4120 4.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0203 -4.5634 0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6346 5.2519 1.4367 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6458 -2.1800 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4862 1.9511 1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6810 -2.9109 2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6103 -1.5960 3.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3686 1.1726 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6003 2.0162 -2.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3842 -2.3233 2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6284 -0.6146 2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9563 -0.3217 -2.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5308 0.7240 -2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4334 0.1560 -0.6248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3176 -0.3259 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7876 3.7838 1.4272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2892 2.3978 2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9915 -2.0515 -2.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2271 -0.3790 1.3063 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7374 -0.7682 2.9378 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0146 -2.0779 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9621 0.3349 2.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1948 4.4744 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7713 4.1349 -1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6391 3.4669 -0.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0443 0.6277 -1.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8362 1.8314 1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6461 4.4514 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3947 0.9781 1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5390 -1.8625 2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5381 4.3809 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6731 0.8940 0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4856 -1.7253 -2.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4818 3.7393 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9957 -2.1228 -5.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2675 -1.3040 -3.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9600 -0.9485 -4.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5980 -4.5294 -1.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5435 -4.7441 -0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1127 -4.9304 -1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0421 -2.0586 4.9888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6000 -0.5768 4.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3416 -1.0868 4.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7156 -4.4894 -0.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5608 -4.4478 1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5551 -5.5527 0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5897 5.7185 1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9022 6.0601 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6733 4.7402 2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 76 1 0 0 0 0
2 29 1 0 0 0 0
2 79 1 0 0 0 0
3 31 1 0 0 0 0
3 45 1 0 0 0 0
4 32 1 0 0 0 0
4 46 1 0 0 0 0
5 33 1 0 0 0 0
5 47 1 0 0 0 0
6 34 1 0 0 0 0
6 48 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 44 1 0 0 0 0
8 49 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
11 50 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
12 51 1 0 0 0 0
13 18 1 0 0 0 0
13 23 2 0 0 0 0
14 20 1 0 0 0 0
14 25 2 0 0 0 0
15 17 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 19 1 0 0 0 0
16 54 1 0 0 0 0
16 55 1 0 0 0 0
17 18 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
18 26 2 0 0 0 0
19 20 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 29 2 0 0 0 0
21 28 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 30 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 31 1 0 0 0 0
23 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 33 1 0 0 0 0
25 68 1 0 0 0 0
26 32 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 35 2 0 0 0 0
28 36 1 0 0 0 0
29 34 1 0 0 0 0
30 37 2 0 0 0 0
30 38 1 0 0 0 0
31 32 2 0 0 0 0
33 34 2 0 0 0 0
35 39 1 0 0 0 0
35 72 1 0 0 0 0
36 43 2 0 0 0 0
36 73 1 0 0 0 0
37 41 1 0 0 0 0
37 74 1 0 0 0 0
38 42 2 0 0 0 0
38 75 1 0 0 0 0
39 44 2 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
41 77 1 0 0 0 0
42 78 1 0 0 0 0
43 44 1 0 0 0 0
43 80 1 0 0 0 0
45 81 1 0 0 0 0
45 82 1 0 0 0 0
45 83 1 0 0 0 0
46 84 1 0 0 0 0
46 85 1 0 0 0 0
46 86 1 0 0 0 0
47 87 1 0 0 0 0
47 88 1 0 0 0 0
47 89 1 0 0 0 0
48 90 1 0 0 0 0
48 91 1 0 0 0 0
48 92 1 0 0 0 0
49 93 1 0 0 0 0
49 94 1 0 0 0 0
49 95 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S)-1-[[4-[5-[[(1S)-5-hydroxy-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]phenyl]methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-5-ol
4.2 InChl
InChI=1S/C39H46N2O8/c1-40-16-14-26-28(21-34(45-4)38(47-6)36(26)42)30(40)18-23-8-11-25(12-9-23)49-33-20-24(10-13-32(33)44-3)19-31-29-22-35(46-5)39(48-7)37(43)27(29)15-17-41(31)2/h8-13,20-22,30-31,42-43H,14-19H2,1-7H3/t30-,31-/m0/s1
4.3 InChlKey
DITCAWDOTGUOAZ-CONSDPRKSA-N
4.4 Canonical SMILES
CN1CCC2=C(C(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C(=C6CCN5C)O)OC)OC)OC)OC)OC)O
4.5 lsomeric SMILES
CN1CCC2=C(C(=C(C=C2[C@@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@H]5C6=CC(=C(C(=C6CCN5C)O)OC)OC)OC)OC)OC)O
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
