3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 86 0 1 0 0 0 0 0999 V2000
7.7221 -0.1274 1.7462 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2140 -2.4574 0.3173 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3976 4.5233 0.9041 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5843 -5.5878 0.7051 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4514 -3.5379 0.8639 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0118 6.0691 -0.7486 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4636 -0.1960 -1.4451 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5666 -0.0291 -0.4276 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2449 0.2698 -0.2834 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0299 -0.2135 -0.3864 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5846 -0.4392 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4473 -1.6431 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8274 -1.6456 -0.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7932 -2.2148 -1.7608 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5178 -2.6962 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4007 -1.6530 -1.4916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0868 -2.4152 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3805 1.7900 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9261 -1.0560 -1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5664 0.8096 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5696 0.0425 0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7744 -1.9552 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1227 2.5097 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1502 2.2059 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0561 -2.3057 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9088 -4.0146 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7847 -0.6281 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0306 -1.7975 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1573 -3.2721 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2239 -4.3002 0.4467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9544 2.7277 0.7532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9028 2.9274 1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1662 2.7649 -1.0656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9600 2.9817 -0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5682 4.0252 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2299 3.8559 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7265 3.6006 1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0101 3.4380 -0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5740 4.2791 -0.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3781 4.8008 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6664 0.7930 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3843 -3.6484 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5658 -6.5805 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6731 0.0383 0.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4268 0.0230 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7565 -3.3060 -1.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0967 -1.9857 -2.7902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9891 -2.0465 -0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7180 -1.9631 -2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7223 -3.1906 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4734 -2.4568 0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1726 2.2030 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7021 2.0606 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3532 -1.0620 -2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8613 -0.8228 -1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2274 0.5728 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6615 0.7850 0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8853 0.1497 -2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1891 -0.0752 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3949 0.9331 1.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5246 -1.1705 0.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1861 -3.2153 -1.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1371 -4.7726 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3351 2.1340 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6386 2.7321 2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3270 2.4545 -2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8929 2.5857 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5596 3.9227 2.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7295 3.6393 -1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2139 4.8723 -1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9548 -2.7059 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3483 1.0959 2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1574 1.6836 0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2494 0.3218 0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3820 -4.0379 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3624 -3.4432 -1.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6670 -4.4228 -0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1875 -6.6605 -0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7650 -6.4193 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0275 -7.5432 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6919 6.4521 -1.3289 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 41 1 0 0 0 0
2 28 1 0 0 0 0
2 42 1 0 0 0 0
3 35 1 0 0 0 0
3 36 1 0 0 0 0
4 30 1 0 0 0 0
4 43 1 0 0 0 0
5 29 1 0 0 0 0
5 71 1 0 0 0 0
6 40 1 0 0 0 0
6 81 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 58 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 59 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 44 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 45 1 0 0 0 0
11 13 1 0 0 0 0
11 21 2 0 0 0 0
12 15 1 0 0 0 0
12 22 2 0 0 0 0
13 14 1 0 0 0 0
13 25 2 0 0 0 0
14 16 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 17 1 0 0 0 0
15 26 2 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 19 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 23 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 24 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 27 1 0 0 0 0
21 60 1 0 0 0 0
22 29 1 0 0 0 0
22 61 1 0 0 0 0
23 32 2 0 0 0 0
23 33 1 0 0 0 0
24 31 2 0 0 0 0
24 34 1 0 0 0 0
25 28 1 0 0 0 0
25 62 1 0 0 0 0
26 30 1 0 0 0 0
26 63 1 0 0 0 0
27 28 2 0 0 0 0
29 30 2 0 0 0 0
31 35 1 0 0 0 0
31 64 1 0 0 0 0
32 37 1 0 0 0 0
32 65 1 0 0 0 0
33 38 2 0 0 0 0
33 66 1 0 0 0 0
34 39 2 0 0 0 0
34 67 1 0 0 0 0
35 40 2 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 68 1 0 0 0 0
38 69 1 0 0 0 0
39 40 1 0 0 0 0
39 70 1 0 0 0 0
41 72 1 0 0 0 0
41 73 1 0 0 0 0
41 74 1 0 0 0 0
42 75 1 0 0 0 0
42 76 1 0 0 0 0
42 77 1 0 0 0 0
43 78 1 0 0 0 0
43 79 1 0 0 0 0
43 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R)-1-[[3-[4-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]phenoxy]-4-hydroxyphenyl]methyl]-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-ol
4.2 InChl
InChI=1S/C35H38N2O6/c1-40-32-17-23-10-12-37-29(26(23)19-31(32)39)15-22-6-9-30(38)33(16-22)43-25-7-4-21(5-8-25)14-28-27-20-35(42-3)34(41-2)18-24(27)11-13-36-28/h4-9,16-20,28-29,36-39H,10-15H2,1-3H3/t28-,29-/m1/s1
4.3 InChlKey
GNMKIHRRWFMRDN-FQLXRVMXSA-N
4.4 Canonical SMILES
COC1=C(C=C2[C@H](NCCC2=C1)CC3=CC(=C(C=C3)O)OC4=CC=C(C=C4)C[C@@H]5C6=CC(=C(C=C6CCN5)OC)OC)O
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
