3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
3.9140 0.1508 0.4266 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5881 -1.9259 -0.8827 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8935 -3.1841 1.6306 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3854 2.4564 1.8529 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8134 -1.9717 2.5320 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1500 -0.5361 0.3156 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0528 -1.5052 0.2817 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2931 -0.8594 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9534 0.6968 1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5475 0.3898 0.7655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4764 1.1311 1.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3909 -0.9010 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5367 0.0495 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8610 0.8444 0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7401 2.3058 2.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0590 -2.2201 1.6033 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1106 2.0143 1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0502 2.7439 2.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8598 -0.6679 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5885 1.1547 -1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6695 -0.9275 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0944 2.4083 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2675 -1.0690 1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1298 0.9193 -2.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3269 0.5031 -0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8868 -1.5878 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1419 3.4264 -1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4848 -1.7294 1.6449 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1772 1.9376 -3.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4664 -0.3831 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2944 -1.9888 0.5389 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6833 3.1911 -2.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0688 1.9930 3.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7802 0.0010 -1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2120 -1.5912 -1.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8394 -0.8228 -1.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2714 -2.4151 -2.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5851 -2.0308 -2.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2680 -2.2655 -0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3021 -0.5741 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1013 -1.5844 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4120 0.5403 2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4723 1.5190 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3682 0.5421 0.9903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0794 2.8880 2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2346 3.6574 2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3796 -0.6489 -1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4556 2.6052 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6455 -0.8772 2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7423 -0.0448 -2.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6408 1.5544 -0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4946 0.3959 -1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9072 -3.6614 2.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5154 -1.7939 -1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5362 4.4023 -1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8019 -2.0430 2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8233 1.7539 -4.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2416 -2.5043 0.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7211 3.9835 -3.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5455 2.3147 3.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1590 0.9022 3.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0726 2.4265 3.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9908 0.9386 -0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1925 -1.9024 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8623 -0.5240 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0734 -3.3561 -2.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4099 -2.6725 -2.3572 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 25 1 0 0 0 0
2 12 2 0 0 0 0
3 16 1 0 0 0 0
3 53 1 0 0 0 0
4 17 1 0 0 0 0
4 33 1 0 0 0 0
5 16 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 39 1 0 0 0 0
8 10 1 0 0 0 0
8 40 1 0 0 0 0
8 41 1 0 0 0 0
9 11 1 0 0 0 0
9 42 1 0 0 0 0
9 43 1 0 0 0 0
10 11 2 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 44 1 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
15 45 1 0 0 0 0
17 18 1 0 0 0 0
18 46 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 26 1 0 0 0 0
21 47 1 0 0 0 0
22 27 1 0 0 0 0
22 48 1 0 0 0 0
23 28 2 0 0 0 0
23 49 1 0 0 0 0
24 29 2 0 0 0 0
24 50 1 0 0 0 0
25 30 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 31 2 0 0 0 0
26 54 1 0 0 0 0
27 32 2 0 0 0 0
27 55 1 0 0 0 0
28 31 1 0 0 0 0
28 56 1 0 0 0 0
29 32 1 0 0 0 0
29 57 1 0 0 0 0
30 34 2 0 0 0 0
30 35 1 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
34 36 1 0 0 0 0
34 63 1 0 0 0 0
35 37 2 0 0 0 0
35 64 1 0 0 0 0
36 38 2 0 0 0 0
36 65 1 0 0 0 0
37 38 1 0 0 0 0
37 66 1 0 0 0 0
38 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-2-(2,2-diphenylacetyl)-6-methoxy-5-phenylmethoxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C32H29NO5/c1-37-28-18-17-25-20-33(31(34)29(23-13-7-3-8-14-23)24-15-9-4-10-16-24)27(32(35)36)19-26(25)30(28)38-21-22-11-5-2-6-12-22/h2-18,27,29H,19-21H2,1H3,(H,35,36)/t27-/m0/s1
4.3 InChlKey
GHBCIXGRCZIPNQ-MHZLTWQESA-N
4.4 Canonical SMILES
COC1=C(C2=C(CN(C(C2)C(=O)O)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)C=C1)OCC5=CC=CC=C5
4.5 lsomeric SMILES
COC1=C(C2=C(CN([C@@H](C2)C(=O)O)C(=O)C(C3=CC=CC=C3)C4=CC=CC=C4)C=C1)OCC5=CC=CC=C5
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
