3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 55 0 1 0 0 0 0 0999 V2000
-0.9076 -0.8922 -1.4077 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1237 -0.2048 -1.3349 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4718 -2.5371 0.1957 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5399 -2.2428 2.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6836 -0.0551 1.0903 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7530 -0.7945 -1.2015 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2728 2.0599 0.4375 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.3727 1.0960 -0.2060 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1972 1.0200 0.8552 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9278 -0.3154 -0.5564 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8026 1.4754 -1.5775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0812 2.4912 1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0672 0.1766 -1.8900 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6075 0.1517 2.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1399 0.5336 0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4308 3.1278 0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2161 -1.2167 0.6423 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1980 0.1144 -1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0538 -1.2131 1.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3550 2.6191 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3087 0.5045 1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3929 -0.3563 -1.6347 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4718 0.0435 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5119 -0.3774 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3037 -1.3425 -2.1614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2193 -3.2799 1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4908 -0.5859 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1552 2.3589 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5981 1.6378 -2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7018 3.0264 0.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1610 2.5783 2.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1220 0.0502 -2.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4438 0.5943 2.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2100 0.0305 2.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8876 3.5479 1.8929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2809 3.9469 0.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0982 -0.8312 1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0759 1.8555 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0007 3.1411 -1.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9251 3.3405 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3074 0.8344 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4407 -0.6881 -2.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0875 -1.0703 -2.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7107 -2.1973 -1.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4427 -1.6210 -2.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3418 -4.2963 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2151 -2.8423 1.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7187 -3.3407 2.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9148 -1.5439 0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3115 0.1126 -0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 25 1 0 0 0 0
3 17 1 0 0 0 0
3 26 1 0 0 0 0
4 19 2 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 24 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 16 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 18 1 0 0 0 0
13 32 1 0 0 0 0
14 19 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 21 2 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
23 24 2 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,11S,13S,14R,15S)-14,15-dimethoxy-20-methyl-5,7,21-trioxa-20-azahexacyclo[11.4.3.111,14.01,13.02,10.04,8]henicosa-2,4(8),9-trien-16-one
4.2 InChl
InChI=1S/C20H23NO6/c1-21-5-4-18-8-13(22)17(23-2)20(24-3)19(18,21)9-16(27-20)11-6-14-15(7-12(11)18)26-10-25-14/h6-7,16-17H,4-5,8-10H2,1-3H3/t16-,17-,18-,19-,20-/m0/s1
4.3 InChlKey
QJDYNQYLCIPODD-HVTWWXFQSA-N
4.4 Canonical SMILES
CN1CCC23C14CC(C5=CC6=C(C=C52)OCO6)OC4(C(C(=O)C3)OC)OC
4.5 lsomeric SMILES
CN1CC[C@@]23[C@]14C[C@@H](C5=CC6=C(C=C52)OCO6)O[C@]4([C@H](C(=O)C3)OC)OC
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
