3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
3.9027 -1.9385 -0.7588 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6295 -1.1896 1.9019 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5700 -2.9588 0.7518 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9562 -2.2821 -0.5016 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4321 2.8622 -0.4378 N 0 0 2 0 0 0 0 0 0 0 0 0
0.3278 2.2679 0.6952 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2868 1.1425 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3639 2.9300 -1.6689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7253 1.5205 -2.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4722 0.7883 -1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6872 1.7412 1.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9297 4.2046 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0445 0.4742 1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5534 0.6703 1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 -0.2595 -1.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9183 -0.5570 0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0586 -0.9302 -0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1571 -0.6606 1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7466 1.0154 0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9628 -1.6574 0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5522 0.0189 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1605 -1.3175 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3599 -3.2574 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7213 -2.6275 -1.8653 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9512 3.0459 1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2695 3.5336 -1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2163 3.4038 -2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3412 1.5919 -3.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1792 0.9540 -2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3178 2.5502 2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1851 1.3525 2.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5970 4.1957 0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5229 4.6030 -0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1127 4.9064 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9615 0.7590 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4618 -0.5439 -2.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2458 -0.9405 1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0741 2.0493 0.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4856 0.2905 -0.5258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2108 -1.8475 1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1625 -3.9518 -1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5741 -3.3271 -1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9605 -3.5380 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7139 -3.0033 1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8864 -1.7612 -2.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4268 -3.4142 -2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7031 -3.0069 -1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 16 1 0 0 0 0
2 40 1 0 0 0 0
3 20 1 0 0 0 0
3 44 1 0 0 0 0
4 22 1 0 0 0 0
4 24 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 15 2 0 0 0 0
11 14 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol
4.2 InChl
InChI=1S/C19H23NO4/c1-20-7-6-13-10-19(24-3)17(22)11-14(13)15(20)8-12-4-5-18(23-2)16(21)9-12/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/m0/s1
4.3 InChlKey
BHLYRWXGMIUIHG-HNNXBMFYSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)O)OC
4.5 lsomeric SMILES
CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)O)O)OC
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 |
| 沉香 |
Oily wood of Agalloch Eaglewood |
Lignum Aquilariae Resitum |
| 番荔枝 |
Custard Apple |
Annona squamosa |
| 荷包牡丹根 |
Showy Bleedingheart Root |
Dicentra spectabilis |
| 衡州乌药 |
Laurelleaf Snailseed |
Cocculus laurifolius |
| 红南皮 |
Red Nanmu Bark |
Machilus thunbergii |
| 橘络 |
Citri Fructus Retinervus |
- |
| 马尾莲 |
root and rhizome of Manyleaf Meadowrue |
Radix et Rhizoma Thalictri |
| 牛心番荔枝 |
Bullocksheart Custardapple |
Annona reticulata |
| 石榴皮 |
Pomegrate Rind |
Pericarpium Grati |
| 乌药 |
Combined Spicebush Root |
Radix Linderae |
7. 相关靶点
8. 相关疾病
