3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
0.3649 2.7660 -0.0276 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9715 3.2182 -0.0781 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0859 1.6145 -0.0382 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8151 -1.0638 -0.0360 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1370 -3.1232 0.0885 N 0 0 1 0 0 0 0 0 0 0 0 0
1.6069 -0.7358 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1896 -2.0905 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9884 -0.4261 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0009 -1.5410 -0.0698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4553 -2.7833 0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6528 0.3232 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7494 0.0161 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1520 -1.3384 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1889 -2.3549 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1527 1.6492 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4350 0.8976 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5177 1.9330 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7464 -4.5246 0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7850 0.9871 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5167 -1.6792 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1375 0.6364 -0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5040 -0.6992 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5255 3.6719 1.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1683 3.8050 -1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5486 2.0835 1.2266 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4297 -1.2416 -1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2222 -1.7537 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9352 -1.2420 0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1617 -3.6080 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3796 -2.6232 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5399 -3.3861 0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4997 1.1147 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6229 -5.1769 -0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1101 -4.7513 -0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2197 -4.7910 0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6079 2.0521 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8183 -2.7260 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0503 3.2309 1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4729 3.9647 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0349 4.5787 0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2351 3.8104 -1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9437 3.2648 -1.9148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4963 4.8382 -1.2201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0067 1.2687 1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3037 2.8546 1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7246 2.5241 1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4032 -0.3097 -1.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4737 -1.5247 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9310 -2.0408 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 16 2 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 19 1 0 0 0 0
13 14 2 0 0 0 0
13 20 1 0 0 0 0
14 31 1 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 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,5,15,16-tetramethoxy-10-methyl-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,3,5,7,9(17),13,15-heptaene
4.2 InChl
InChI=1S/C21H23NO4/c1-22-7-6-12-9-18(25-4)21(26-5)20-14-11-17(24-3)16(23-2)10-13(14)8-15(22)19(12)20/h8-11H,6-7H2,1-5H3
4.3 InChlKey
RZUHGAKUNBFQJS-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C3=C4C=C(C(=CC4=CC1=C23)OC)OC)OC)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 北美鹅掌楸 |
Yellow Poplar |
Liriodendron tulipifera |
| 黄海罂粟 |
Yellow Hornpoppy |
Glaucium flavum |
| 女贞子 |
fruit of Glossy privet |
Fructus Ligustri lucidi |
| 生姜 |
Fresh Ginger |
Rhizoma Zingiberis Recens |
| 延胡索 |
Corydalis tuber |
Rhizoma Corydalis |
7. 相关靶点
8. 相关疾病
