3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 74 0 1 0 0 0 0 0999 V2000
-3.9746 1.6065 -0.2404 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0657 0.7736 1.3877 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2675 -0.5081 -0.4973 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4723 -4.3955 -0.0907 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.3007 -3.0157 -0.6210 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3081 -2.0030 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8880 -4.7659 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5731 -3.8729 1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3965 -2.4190 0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1985 -0.6394 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8921 -2.5501 -0.3519 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3063 -1.4751 1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7711 -5.3820 -0.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1168 0.2918 0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1657 -0.1249 0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0228 -2.2268 -1.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3626 -1.7768 -1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7614 2.2448 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2940 -1.8660 -2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7434 -1.2614 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7663 1.3733 2.6468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8072 3.6848 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6063 -1.4397 -1.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0556 -0.8351 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9871 -0.9241 -0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3266 4.6471 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3301 4.0612 -1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3690 5.9858 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3723 5.4000 -1.9115 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5888 0.0083 0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8918 6.3622 -1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0260 0.4394 0.8045 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0227 -0.4652 1.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3653 1.7449 0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3588 -0.0643 1.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7013 2.1458 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6979 1.2412 0.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4919 -3.0421 -1.7045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3911 -4.6907 -0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9858 -5.8048 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6400 -4.1248 1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1592 -4.0571 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3997 -0.3099 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6027 -2.5151 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1341 -1.7985 1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8860 -6.3875 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1491 -5.3970 -1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6938 -5.1894 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3360 -2.3029 -2.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6360 2.1705 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8921 1.7620 -0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0151 -2.2663 -3.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0469 -1.1542 0.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5762 2.0636 2.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8305 1.9377 2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7014 0.6103 3.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3277 -1.5117 -2.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2794 -0.4440 1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7035 4.3659 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9251 3.3204 -2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7741 6.7350 0.8838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0014 5.6930 -2.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4466 -0.7587 1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9669 0.8814 1.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9250 7.4045 -1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7716 -1.4857 1.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5985 2.4587 0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1349 -0.7688 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9656 3.1621 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7382 1.5532 0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 25 1 0 0 0 0
3 30 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 38 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
7 8 1 0 0 0 0
7 39 1 0 0 0 0
7 40 1 0 0 0 0
8 9 1 0 0 0 0
8 41 1 0 0 0 0
8 42 1 0 0 0 0
9 12 2 0 0 0 0
10 14 1 0 0 0 0
10 43 1 0 0 0 0
11 16 2 0 0 0 0
11 44 1 0 0 0 0
12 15 1 0 0 0 0
12 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 15 2 0 0 0 0
16 17 1 0 0 0 0
16 49 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 22 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 23 1 0 0 0 0
19 52 1 0 0 0 0
20 24 2 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 25 2 0 0 0 0
23 57 1 0 0 0 0
24 25 1 0 0 0 0
24 58 1 0 0 0 0
26 28 1 0 0 0 0
26 59 1 0 0 0 0
27 29 2 0 0 0 0
27 60 1 0 0 0 0
28 31 2 0 0 0 0
28 61 1 0 0 0 0
29 31 1 0 0 0 0
29 62 1 0 0 0 0
30 32 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 65 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
33 66 1 0 0 0 0
34 36 2 0 0 0 0
34 67 1 0 0 0 0
35 37 2 0 0 0 0
35 68 1 0 0 0 0
36 37 1 0 0 0 0
36 69 1 0 0 0 0
37 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R)-6-methoxy-2-methyl-7-phenylmethoxy-1-[(E)-2-(4-phenylmethoxyphenyl)ethenyl]-3,4-dihydro-1H-isoquinoline
4.2 InChl
InChI=1S/C33H33NO3/c1-34-20-19-28-21-32(35-2)33(37-24-27-11-7-4-8-12-27)22-30(28)31(34)18-15-25-13-16-29(17-14-25)36-23-26-9-5-3-6-10-26/h3-18,21-22,31H,19-20,23-24H2,1-2H3/b18-15+/t31-/m1/s1
4.3 InChlKey
UIHCHIFWZUJPBJ-LILAQJHVSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C=C2[C@H]1/C=C/C3=CC=C(C=C3)OCC4=CC=CC=C4)OCC5=CC=CC=C5)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
