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
3.9010 0.1046 -0.4107 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6138 -1.9040 0.9337 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8644 -3.2552 -1.5324 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3881 2.3683 -1.8977 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8306 -2.0575 -2.4750 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1660 -0.5574 -0.3016 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0739 -1.5307 -0.2368 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2744 -0.8832 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9612 0.6509 -1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5370 0.3434 -0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4711 1.0746 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4101 -0.9000 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5504 0.0485 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8532 0.7876 -0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7427 2.2280 -2.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0798 -2.2828 -1.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1106 1.9363 -1.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0555 2.6553 -2.2590 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5956 1.2100 0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8715 -0.6809 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1026 2.4434 0.5292 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2941 -1.1460 -1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1305 1.0456 2.2435 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6657 -0.8881 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3094 0.4912 0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1444 3.5123 1.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5108 -1.8179 -1.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1725 2.1146 3.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8823 -1.5603 0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4843 -0.3456 1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6795 3.3478 2.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3048 -2.0251 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0747 1.8703 -3.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2797 -1.5532 1.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7809 0.0836 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3717 -2.3314 2.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8729 -0.6947 1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6682 -1.9022 2.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2954 -2.2678 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0794 -1.6157 -0.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2820 -0.5699 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4805 1.4896 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4146 0.4660 -2.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3886 0.4879 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0726 2.8019 -2.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2460 3.5522 -2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4689 2.5850 -0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6844 -0.9953 -2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7412 0.0986 2.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3639 -0.5590 1.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4857 0.3613 1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5836 1.5539 0.9105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8766 -3.7584 -2.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5395 4.4724 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8393 -2.1811 -2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8134 1.9862 4.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4990 -1.7259 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7129 4.1798 3.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2514 -2.5496 -0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1604 0.7800 -2.9987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5569 2.1690 -3.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0802 2.2996 -3.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2741 -1.8993 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9527 1.0212 0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2125 -3.2720 2.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8825 -0.3610 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5184 -2.5082 2.3797 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
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)
4.3 InChlKey
GHBCIXGRCZIPNQ-UHFFFAOYSA-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
-
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
