3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 47 0 0 0 0 0 0 0999 V2000
5.1393 2.1265 0.1439 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2670 0.0000 0.0598 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0417 -2.4637 0.3841 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3135 -1.2618 0.2347 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7076 1.0446 -0.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6606 -2.4226 0.2542 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6400 -0.0049 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1235 0.0002 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8089 -1.2486 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0400 -1.2294 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0303 -2.5345 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2041 -0.0835 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4450 -1.2509 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1315 1.1614 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5383 1.1399 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8912 1.1789 0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2136 -1.3108 -0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2699 1.0814 0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9135 -0.1288 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6085 -0.1076 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2959 2.3119 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3456 1.0645 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6898 2.2733 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4038 1.4333 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6772 -2.0029 -0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3228 1.2339 1.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0300 -2.8375 -1.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5208 -3.3275 0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1919 -3.2636 0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3564 2.1204 -0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4381 2.1631 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7333 -2.2624 -0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8040 3.2687 -0.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2556 3.1916 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9892 1.7778 -0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9462 1.6847 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5006 -3.1659 -0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9704 -3.0088 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5326 -1.5287 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8466 -2.0846 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0151 0.4494 1.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0695 2.2186 1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4068 1.1784 1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 24 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 13 1 0 0 0 0
3 37 1 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 14 1 0 0 0 0
8 9 1 0 0 0 0
8 16 2 0 0 0 0
9 11 1 0 0 0 0
9 17 2 0 0 0 0
10 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
14 15 2 0 0 0 0
14 30 1 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 33 1 0 0 0 0
22 23 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
16,17-dimethoxy-5,7-dioxa-12-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-14-ol
4.2 InChl
InChI=1S/C20H17NO5/c1-23-14-4-3-10-5-13-12-7-16-15(25-9-26-16)6-11(12)8-21-18(13)19(22)17(10)20(14)24-2/h3-7,21-22H,8-9H2,1-2H3
4.3 InChlKey
OHXBMJJPRDNBSJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C3=C(C=C2C=C1)C4=CC5=C(C=C4CN3)OCO5)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
