3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 0 0 0 0 0 0999 V2000
-5.1935 -1.7949 -0.7907 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2472 0.1373 0.1881 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5029 -2.3581 0.2558 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0445 2.4482 -0.2643 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3048 1.3828 -0.2649 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7601 -0.9058 -0.0557 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0544 1.2578 -0.0336 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7418 2.4914 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6070 0.0213 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9073 2.3873 0.9667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1088 0.0521 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7531 1.2139 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1034 -1.1267 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4475 1.3805 -0.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2352 0.1285 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5805 -1.1012 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9134 -0.9848 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1515 1.2928 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2882 -0.8718 -0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8900 0.2295 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6361 0.2016 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3739 -2.2551 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3998 -0.9567 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7692 -2.1837 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4330 -1.1519 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5842 1.8053 -1.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4443 -0.7394 1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0901 2.6741 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1121 3.3420 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4863 3.3171 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5525 2.2351 1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4998 -1.8582 -0.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6379 2.1726 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9131 -3.2325 0.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3538 -3.0952 0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0373 -1.0229 -1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9762 -1.8009 0.2658 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2919 -2.2495 0.8116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7100 1.6993 -2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4180 1.2254 -2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8743 2.8592 -1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5179 -0.7033 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2423 -1.5849 1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1479 0.1975 1.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 25 1 0 0 0 0
2 20 1 0 0 0 0
2 25 1 0 0 0 0
3 13 1 0 0 0 0
3 38 1 0 0 0 0
4 14 2 0 0 0 0
5 21 1 0 0 0 0
5 26 1 0 0 0 0
6 23 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 13 2 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 17 2 0 0 0 0
12 18 2 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 21 1 0 0 0 0
16 22 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
19 20 2 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
22 34 1 0 0 0 0
23 24 1 0 0 0 0
24 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
21-hydroxy-16,17-dimethoxy-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaen-14-one
4.2 InChl
InChI=1S/C20H17NO6/c1-24-13-4-3-11-16(19(13)25-2)20(23)21-6-5-10-7-14-15(27-9-26-14)8-12(10)17(21)18(11)22/h3-4,7-8,22H,5-6,9H2,1-2H3
4.3 InChlKey
JRMLNJLPAKIDQC-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1)C(=C3C4=CC5=C(C=C4CCN3C2=O)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
