3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 51 0 1 0 0 0 0 0999 V2000
0.2877 2.3984 -0.3841 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0064 3.0810 -0.2195 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1699 1.2845 0.1779 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3005 1.5501 0.6629 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7547 0.5561 0.2807 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0156 -3.3032 -0.0042 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8787 -2.4111 0.2698 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2146 -0.9318 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2784 -2.7756 -0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5673 -0.5112 0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1530 -0.0017 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6764 -1.5242 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4620 -1.8649 -0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2411 -0.5031 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1733 -2.9023 0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5336 1.3330 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8859 0.8448 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8525 1.7356 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3716 0.2944 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7633 -2.3734 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6663 -0.2228 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8623 -1.5520 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6435 3.4942 -0.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8836 1.3708 -1.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3583 1.6512 2.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3081 1.2833 -0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5534 -2.5722 1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0217 -2.6799 -1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5706 -3.8203 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4154 -1.1813 1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1790 -1.6166 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7552 -4.2611 0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9164 -2.9064 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9775 -3.6344 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9239 -3.4147 -0.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8659 -1.9585 -0.4264 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3749 4.2032 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5616 4.0012 -1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9223 1.6285 -0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8679 0.4176 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4563 2.1585 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1727 2.6933 2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3466 1.3662 2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5884 1.0281 2.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6599 0.5976 -1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5692 1.9756 -1.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1600 1.8612 -0.4452 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 23 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 17 1 0 0 0 0
3 24 1 0 0 0 0
4 19 1 0 0 0 0
4 25 1 0 0 0 0
5 21 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 32 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 2 0 0 0 0
8 11 1 0 0 0 0
9 13 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 1 0 0 0 0
11 14 1 0 0 0 0
11 16 2 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
13 20 1 0 0 0 0
14 19 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 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
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7,17,18-trimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14(19),15,17-hexaene
4.2 InChl
InChI=1S/C20H21NO5/c1-22-13-5-4-10-8-12-15-11(6-7-21-12)17(23-2)20-19(25-9-26-20)16(15)14(10)18(13)24-3/h4-5,12,21H,6-9H2,1-3H3
4.3 InChlKey
CHTZCWLHHIYAJY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(CC3C4=C(CCN3)C(=C5C(=C42)OCO5)OC)C=C1)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
