3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 0 0 0 0 0 0999 V2000
-4.8636 -1.4841 -0.1719 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1764 0.5286 -0.0438 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4821 1.9443 -0.5528 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7532 -0.3920 0.2419 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5426 -1.4081 -0.1058 N 0 3 0 0 0 0 0 0 0 0 0 0
0.0964 -0.2043 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2199 -2.6772 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4256 -2.6394 0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5713 -0.2365 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2422 -1.4216 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6723 0.9709 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0698 0.9200 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6906 -0.3370 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8933 -1.4816 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0836 -0.3686 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3608 0.8857 -0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6407 -1.4631 0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0520 2.3142 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8628 2.0909 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8393 0.7796 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7562 0.8372 -0.2282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3954 -0.3344 0.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2584 2.0249 0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1842 -0.9081 -0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7877 2.8510 0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4572 -0.7911 -0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4993 -2.7682 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4295 -3.5159 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0137 -3.5536 0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1136 -2.5886 1.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3188 -2.4759 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9570 1.7878 -0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1393 -2.3812 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8391 2.2520 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1403 2.8524 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6698 2.9540 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4463 3.0929 0.1356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8582 2.9269 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7306 -1.3192 0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7081 -1.1915 -1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3698 3.6781 0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3848 2.3558 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8684 3.2543 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5278 -0.7796 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2625 -0.0946 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1709 -1.8065 -1.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 24 1 0 0 0 0
2 20 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 6 2 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 16 2 0 0 0 0
10 17 2 0 0 0 0
11 12 2 0 0 0 0
11 18 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 15 1 0 0 0 0
14 31 1 0 0 0 0
15 20 2 0 0 0 0
16 21 1 0 0 0 0
16 32 1 0 0 0 0
17 22 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 23 2 0 0 0 0
19 37 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
M CHG 1 5 1
4. 国际命名与标识
4.1 IUPAC Name
16,17-dimethoxy-12-methyl-5,7-dioxa-1-azoniapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaene
4.2 InChl
InChI=1S/C21H20NO4/c1-12-14-4-5-17-21(26-11-25-17)16(14)10-22-7-6-13-8-18(23-2)19(24-3)9-15(13)20(12)22/h4-5,8-10H,6-7,11H2,1-3H3/q+1
4.3 InChlKey
PYGFJTFYEYTZPB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C=CC3=C(C2=C[N+]4=C1C5=CC(=C(C=C5CC4)OC)OC)OCO3
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
7. 相关靶点
8. 相关疾病
