3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
4.9471 1.2346 -0.4389 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1862 -0.7359 0.1754 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4776 -2.1005 -0.3425 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7582 0.2755 0.3133 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5741 1.4264 -0.0007 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.1018 0.1757 -0.4254 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5696 -0.9933 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1465 2.6131 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9669 1.4496 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6138 0.1960 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5037 2.6844 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0787 -0.9571 0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7435 0.2275 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2789 1.4031 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1292 0.2016 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3815 -0.9703 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8183 -2.1032 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6688 1.4137 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8407 -0.9243 0.2573 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7662 -0.9482 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2144 -2.0916 0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4088 0.2417 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2460 0.6340 -0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9672 -2.3931 -1.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2418 0.0406 1.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0509 0.0385 -1.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2426 -1.9491 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2638 -0.9801 1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2709 2.5930 -1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4103 3.5249 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4637 2.3314 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0024 1.5326 -1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0737 3.5175 -0.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3683 2.8875 1.2951 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9054 -1.9095 -0.6381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2998 -3.0115 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1752 2.3446 0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7802 -2.9741 0.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8080 1.2176 0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7789 0.6709 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1369 -2.5041 -2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6478 -1.6068 -1.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5175 -3.3369 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9476 -0.9551 1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3337 0.0953 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8652 0.8047 2.3220 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 19 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 22 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 29 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 14 1 0 0 0 0
10 16 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 13 2 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
17 21 2 0 0 0 0
17 36 1 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
21 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
4. 国际命名与标识
4.1 IUPAC Name
(13S)-16,17-dimethoxy-5,7-dioxa-1-azapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaene
4.2 InChl
InChI=1S/C20H21NO4/c1-22-18-8-13-5-6-21-10-15-12(3-4-17-20(15)25-11-24-17)7-16(21)14(13)9-19(18)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3/t16-/m0/s1
4.3 InChlKey
UWEHVAXMSWXKRW-INIZCTEOSA-N
4.4 Canonical SMILES
COC1=C(C=C2[C@@H]3CC4=C(CN3CCC2=C1)C5=C(C=C4)OCO5)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
