3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 1 0 0 0 0 0999 V2000
-0.3288 2.8456 -0.2697 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7027 3.1437 -0.3150 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5599 1.0176 -0.1503 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3474 1.8226 -0.0528 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1594 -0.8215 0.2011 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6938 -3.1446 0.0884 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.2798 -0.7334 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6876 -0.5003 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7997 -2.0640 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3694 0.3709 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6384 -1.6636 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0094 -2.9221 -0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0554 0.1238 -0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9753 1.6425 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2215 0.7880 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5071 -1.2100 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5872 -2.2620 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3414 1.8348 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2379 -4.5184 0.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0695 1.1190 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8808 -1.5061 0.1752 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4175 3.7793 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4325 0.8146 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8393 -0.5013 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1899 1.2169 1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7381 2.4091 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8363 -1.0809 -1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8695 -1.8053 1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5779 -1.4762 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6757 -3.7700 -0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9084 -2.8437 -1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9803 -3.2746 0.2343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0847 -5.2034 0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6189 -4.6338 1.1363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6712 -4.8413 -0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8205 2.1702 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2126 -2.5392 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3451 4.4782 0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3278 4.3448 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2631 1.3404 0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8044 2.1226 1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0356 0.3532 1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4734 3.1912 0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1984 1.6605 1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8754 2.8628 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8799 -1.3156 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8085 -0.1995 -1.6764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3873 -1.9384 -1.5391 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 22 1 0 0 0 0
2 18 1 0 0 0 0
2 22 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
5 24 1 0 0 0 0
5 27 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 15 2 0 0 0 0
9 17 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
14 18 2 0 0 0 0
15 18 1 0 0 0 0
16 17 2 0 0 0 0
16 21 1 0 0 0 0
17 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
21 24 2 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
25 40 1 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
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7,16,17-trimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(19),2(6),7,12(20),13,15,17-heptaene
4.2 InChl
InChI=1S/C21H21NO5/c1-22-6-5-12-17-14(22)7-11-8-15(23-2)16(24-3)9-13(11)18(17)20-21(19(12)25-4)27-10-26-20/h7-9H,5-6,10H2,1-4H3
4.3 InChlKey
NKLJXRAXPUMTJG-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC2=C(C3=C(C4=C5C=C(C(=CC5=CC1=C24)OC)OC)OCO3)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
7. 相关靶点
8. 相关疾病
