3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
-2.0374 1.7944 0.7851 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7551 2.0966 0.1299 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1565 0.2902 -0.6289 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9173 1.6824 -0.5605 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7580 -0.8582 0.1214 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0451 3.1458 0.3889 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2137 -2.1153 -0.0866 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.6936 -0.7913 0.3794 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2161 0.2826 -0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1706 -0.5342 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1535 -3.1824 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1200 -2.4034 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6896 -0.0208 -0.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4519 -2.9854 -0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0148 -1.6010 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1236 -1.3165 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7281 0.7434 0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6344 0.9819 -0.4028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3746 -1.3758 -0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4960 -1.5823 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0705 0.9265 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8702 -0.1028 -0.4240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9982 0.7049 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4287 -0.5752 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2022 2.3637 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0757 1.6872 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0680 1.9643 2.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8345 1.4531 -1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3703 -0.6727 1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5892 -0.7470 1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0533 1.2411 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0311 0.3902 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3474 -3.1961 1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7422 -4.1628 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4872 -3.3375 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0701 -2.5415 1.5565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1799 -3.7321 -0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2779 -3.1508 -1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0203 -2.1819 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8374 -2.5797 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9403 2.8513 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2661 2.3697 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3743 2.2842 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7750 1.8853 0.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3915 2.7832 2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7299 1.0572 2.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0775 2.2264 2.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7660 4.0334 0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0397 2.4149 -2.1066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4287 0.7746 -2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7780 1.0646 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9149 -1.3344 2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2842 0.3701 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4305 -0.9242 1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 27 1 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 22 1 0 0 0 0
3 26 1 0 0 0 0
4 23 1 0 0 0 0
4 28 1 0 0 0 0
5 24 1 0 0 0 0
5 29 1 0 0 0 0
6 25 1 0 0 0 0
6 48 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 15 1 0 0 0 0
10 17 2 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 1 0 0 0 0
13 18 2 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 19 2 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
18 23 1 0 0 0 0
18 25 1 0 0 0 0
19 22 1 0 0 0 0
19 39 1 0 0 0 0
20 24 1 0 0 0 0
20 40 1 0 0 0 0
21 22 2 0 0 0 0
23 24 2 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S)-3,17,18-trimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15,17,19-hexaen-19-yl]methanol
4.2 InChl
InChI=1S/C22H25NO6/c1-25-17-7-13-9-23-5-4-12-6-18-21(29-11-28-18)22(27-3)19(12)16(23)8-14(13)15(10-24)20(17)26-2/h6-7,16,24H,4-5,8-11H2,1-3H3/t16-/m0/s1
4.3 InChlKey
RJZGHQFMKACAHM-INIZCTEOSA-N
4.4 Canonical SMILES
COC1=C(C(=C2CC3C4=C(C5=C(C=C4CCN3CC2=C1)OCO5)OC)CO)OC
4.5 lsomeric SMILES
COC1=C(C(=C2C[C@H]3C4=C(C5=C(C=C4CCN3CC2=C1)OCO5)OC)CO)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 |
| 红花绿绒蒿 |
Redflower Meconopsis |
Meconopsis punicea |
| 绿绒蒿 |
all-grass of entire meconopsis |
herba meconpsis integrifoliae |
| 延胡索 |
Corydalis tuber |
Rhizoma Corydalis |
7. 相关靶点
8. 相关疾病
