3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
-0.0717 -2.7079 0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4703 -3.5681 0.1053 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2379 -0.7906 0.7880 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6007 1.8300 -0.0515 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6012 2.8249 -0.3121 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4625 2.0152 0.1486 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7242 0.5175 0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2262 2.3648 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0493 0.0379 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6238 -0.3746 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2121 0.9952 0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9589 1.5178 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8183 2.4312 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7548 0.1731 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9005 -1.7524 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2836 -1.3392 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2140 -2.2285 0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2517 2.0588 -0.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8859 -0.5793 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1699 -0.0282 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3532 1.2870 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4227 -3.1375 -1.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8787 -1.5472 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2561 2.2732 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4156 2.1934 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0125 3.4285 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4068 3.8102 -0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0027 0.6694 0.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6188 0.9642 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6756 2.5417 1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6361 3.1041 0.1174 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3056 -1.7108 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3972 3.0871 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8119 -1.5884 0.8555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4326 -3.7089 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6672 -2.2858 -1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3049 -3.7793 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3910 -3.7178 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2400 1.1719 0.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7303 -2.0710 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1883 -2.2891 -0.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2460 -0.8922 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 22 1 0 0 0 0
2 17 1 0 0 0 0
2 35 1 0 0 0 0
3 20 1 0 0 0 0
3 23 1 0 0 0 0
4 21 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 16 2 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
12 18 2 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 19 2 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 32 1 0 0 0 0
18 21 1 0 0 0 0
18 33 1 0 0 0 0
19 20 1 0 0 0 0
19 34 1 0 0 0 0
20 21 2 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6aS)-1,10-dimethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-2,9-diol
4.2 InChl
InChI=1S/C18H19NO4/c1-22-15-8-11-10(7-13(15)20)5-12-16-9(3-4-19-12)6-14(21)18(23-2)17(11)16/h6-8,12,19-21H,3-5H2,1-2H3/t12-/m0/s1
4.3 InChlKey
KYVJVURXKAZJRK-LBPRGKRZSA-N
4.4 Canonical SMILES
COC1=C(C=C2CC3C4=C(C2=C1)C(=C(C=C4CCN3)O)OC)O
4.5 lsomeric SMILES
COC1=C(C=C2C[C@H]3C4=C(C2=C1)C(=C(C=C4CCN3)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 |
| 沉香 |
Oily wood of Agalloch Eaglewood |
Lignum Aquilariae Resitum |
| 澄茄子 |
Mountain Spicy Tree |
Litsea cubeba |
| 樗叶花椒 |
Ailanthus-like Pricklyash |
Zanthoxylum ailanthoides |
| 樗叶花椒皮 |
Ailanthus-like Pricklyash Bark |
Zanthoxylum ailanthoides |
| 钓樟根皮 |
Largeleaf Spicebush Root-bark |
Lindera umbellata [Syn. Lindera erythrocarpa ] |
| 鼎湖钓樟 |
Chun’s Spicebush |
Lindera chunii |
| 衡州乌药 |
Laurelleaf Snailseed |
Cocculus laurifolius |
| 厚皮花椒 |
Thickbark Pricklyash |
Zanthoxylum elephantiasis |
| 三白草 |
Chinese Lizardtail Rhizome or Herb |
Rhizoma seu Herba Saururi |
| 乌药 |
Combined Spicebush Root |
Radix Linderae |
7. 相关靶点
8. 相关疾病
