3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 1 0 0 0 0 0999 V2000
-0.6327 -2.9323 0.1268 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8043 1.7969 0.1039 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8327 -3.9961 0.1060 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7011 -0.5179 -0.5535 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5950 4.4406 -0.4045 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4931 2.4071 -0.0251 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2605 1.6390 -0.2542 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4184 0.1326 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1129 2.1262 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6974 -0.4502 -0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2503 -0.6690 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9225 0.4219 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5916 1.7635 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1594 1.3706 0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0798 -0.0098 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4140 -2.0631 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8218 -1.8406 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3952 2.0329 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6850 -2.6419 0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2731 -0.6871 -0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6195 3.7045 -0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5306 1.3189 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4705 -0.0006 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5415 0.6272 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0341 -3.2707 1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9077 -4.7026 -1.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9839 1.8242 -1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0434 3.2019 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3507 1.9733 1.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7150 -0.0650 0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2896 0.5689 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2723 1.6325 1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4767 2.4079 0.6894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8065 -2.2988 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4564 3.0762 0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3077 -1.7084 -0.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7063 4.0417 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2596 0.3715 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0937 0.8630 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9747 -3.8252 1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2842 -3.9104 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1961 -2.3746 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0162 -5.7680 -0.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9932 -4.5574 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7779 -4.3739 -1.7070 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 25 1 0 0 0 0
2 22 1 0 0 0 0
2 24 1 0 0 0 0
3 19 1 0 0 0 0
3 26 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 17 2 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
15 20 2 0 0 0 0
16 19 2 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
18 35 1 0 0 0 0
20 23 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 23 2 0 0 0 0
24 38 1 0 0 0 0
24 39 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
4. 国际命名与标识
4.1 IUPAC Name
(12R)-18,19-dimethoxy-5,7-dioxa-13-azapentacyclo[10.7.1.02,10.04,8.016,20]icosa-1(20),2,4(8),9,16,18-hexaene-13-carbaldehyde
4.2 InChl
InChI=1S/C20H19NO5/c1-23-17-6-11-3-4-21(9-22)14-5-12-7-15-16(26-10-25-15)8-13(12)19(18(11)14)20(17)24-2/h6-9,14H,3-5,10H2,1-2H3/t14-/m1/s1
4.3 InChlKey
VYUJQWBAAMYCTH-CQSZACIVSA-N
4.4 Canonical SMILES
COC1=C(C2=C3[C@@H](CC4=CC5=C(C=C42)OCO5)N(CCC3=C1)C=O)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
