3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 92 0 1 0 0 0 0 0999 V2000
7.2290 -2.3477 0.8700 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9384 -3.7398 -1.1576 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3136 -3.6621 -1.5865 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2253 3.9294 -1.1627 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8218 -3.4998 -0.4063 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2633 3.4924 -3.0190 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5629 -0.0512 1.8737 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.2775 1.5473 1.5222 N 0 0 1 0 0 0 0 0 0 0 0 0
3.0079 -0.1777 2.2054 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9985 0.6368 0.3895 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7872 -1.1368 1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9822 -1.3190 1.4159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0242 -0.4682 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6536 -1.7528 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6907 1.9423 1.5713 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1370 -1.8852 0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6396 1.2260 2.1353 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6557 0.7609 1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2993 -0.3851 0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8501 1.4619 -0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1674 -1.3277 1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7858 0.4490 3.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8150 0.9968 2.7966 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5373 1.8270 0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7094 -1.5807 -0.6001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8718 -2.7425 -0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5038 2.1170 -0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2288 -1.4141 0.5758 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8904 -2.1954 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2443 -2.8954 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6441 -2.5947 -0.8075 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9033 -2.5111 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4274 2.6009 0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5510 1.6143 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4356 1.4521 -1.5712 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3186 3.3910 -0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3314 3.1621 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0025 3.3352 -1.0996 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1825 2.0612 -1.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0656 4.0001 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4551 2.1754 -1.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3453 2.9494 -1.7725 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0962 -1.4658 0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1993 -4.4187 -2.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5935 -3.5571 -2.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1098 -0.5750 3.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0386 0.1361 0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0889 -1.1939 1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0821 -2.0980 2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4590 -1.0236 -0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2244 -2.7123 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9417 2.5172 0.6719 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8591 2.6396 2.4017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1790 1.9014 2.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6931 1.2025 2.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6601 0.3913 2.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6696 1.1114 1.4656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9572 0.8236 -1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6418 2.2112 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6897 -0.8017 2.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1303 1.4327 3.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8258 -0.2351 3.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2640 0.5797 2.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0109 1.7002 3.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2823 0.0389 3.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7303 0.8478 2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7271 -1.6556 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3096 -3.2700 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2080 -1.3541 1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6465 2.7861 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4394 1.0429 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5666 0.4591 -1.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1426 3.9225 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6265 1.5258 -2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9274 4.9927 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2553 2.0071 -2.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6351 -3.2724 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9070 -0.4272 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9664 -1.5840 -0.9204 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1283 -1.7185 0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7622 -3.7176 -2.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4535 -5.0961 -1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9101 -5.0401 -2.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6662 -3.4191 -3.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0336 -2.7266 -3.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2802 -4.4864 -3.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0523 3.2380 -3.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
1 43 1 0 0 0 0
2 30 1 0 0 0 0
2 44 1 0 0 0 0
3 31 1 0 0 0 0
3 45 1 0 0 0 0
4 37 1 0 0 0 0
4 38 1 0 0 0 0
5 32 1 0 0 0 0
5 77 1 0 0 0 0
6 42 1 0 0 0 0
6 87 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
9 46 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
10 47 1 0 0 0 0
11 16 1 0 0 0 0
11 21 2 0 0 0 0
12 14 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 19 1 0 0 0 0
13 25 2 0 0 0 0
14 16 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 18 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 26 2 0 0 0 0
17 24 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 19 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 28 2 0 0 0 0
20 27 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 29 1 0 0 0 0
21 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
24 33 2 0 0 0 0
24 34 1 0 0 0 0
25 31 1 0 0 0 0
25 67 1 0 0 0 0
26 30 1 0 0 0 0
26 68 1 0 0 0 0
27 35 2 0 0 0 0
27 36 1 0 0 0 0
28 32 1 0 0 0 0
28 69 1 0 0 0 0
29 30 2 0 0 0 0
31 32 2 0 0 0 0
33 37 1 0 0 0 0
33 70 1 0 0 0 0
34 41 2 0 0 0 0
34 71 1 0 0 0 0
35 39 1 0 0 0 0
35 72 1 0 0 0 0
36 40 2 0 0 0 0
36 73 1 0 0 0 0
37 42 2 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 74 1 0 0 0 0
40 75 1 0 0 0 0
41 42 1 0 0 0 0
41 76 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
44 81 1 0 0 0 0
44 82 1 0 0 0 0
44 83 1 0 0 0 0
45 84 1 0 0 0 0
45 85 1 0 0 0 0
45 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R)-1-[[4-[5-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-hydroxyphenoxy]phenyl]methyl]-7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-ol
4.2 InChl
InChI=1S/C37H42N2O6/c1-38-14-12-25-19-33(41)34(42-3)21-28(25)30(38)16-23-6-9-27(10-7-23)45-35-18-24(8-11-32(35)40)17-31-29-22-37(44-5)36(43-4)20-26(29)13-15-39(31)2/h6-11,18-22,30-31,40-41H,12-17H2,1-5H3/t30-,31-/m1/s1
4.3 InChlKey
APIHNXDZCYDPTF-FIRIVFDPSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)O
4.5 lsomeric SMILES
CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H]5C6=CC(=C(C=C6CCN5C)OC)OC)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 百部 |
Root of Japanese Stemo |
Radix Stemoe |
| 败酱草 |
All - grass of Dahurian Patrinia |
Herba Patriniae |
| 北豆根 |
Chinese Cinquefoil |
Rhizoma Menispermi |
| 蝙蝠葛根 |
Asiatic Moonseed Root |
Menispermum dauricum |
7. 相关靶点
8. 相关疾病
