3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 1 0 0 0 0 0999 V2000
-5.0422 -0.8267 0.4094 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2398 2.1890 0.8707 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7420 -3.4092 -0.1853 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6569 1.1852 1.1929 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2637 -1.6349 -0.0717 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0226 1.1402 0.0579 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2647 -1.2961 -0.0422 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5522 1.0881 0.0139 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4104 0.1092 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0365 -0.2699 -0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6581 -1.2108 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0096 -2.3835 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0433 0.6067 0.0272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0217 -1.2869 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4022 -0.0465 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5245 -2.2021 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8470 1.6204 -1.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0533 -1.7323 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8269 0.4953 0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3956 -1.3336 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1010 -0.1202 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9703 2.6245 -1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3707 1.1009 0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5047 -0.1021 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0912 2.2893 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1950 1.1056 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4881 2.3006 0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0574 -2.9623 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0541 -3.0425 0.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8610 1.6748 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1061 0.8068 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9579 2.1211 -1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3367 -1.9692 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1414 -2.6495 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8747 -2.3045 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9381 2.1605 -1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7987 3.4302 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0665 3.0946 -2.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9985 1.8371 1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5635 3.2406 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2816 1.1298 0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0211 3.2459 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8357 -2.2076 -0.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2751 -1.2366 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 39 1 0 0 0 0
3 16 2 0 0 0 0
4 19 2 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 15 2 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 43 1 0 0 0 0
7 44 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 20 2 0 0 0 0
17 22 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 40 1 0 0 0 0
26 27 2 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(19S)-8-amino-19-ethyl-19-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaene-14,18-dione
4.2 InChl
InChI=1S/C20H17N3O4/c1-2-20(26)13-7-16-17-10(6-11-14(21)4-3-5-15(11)22-17)8-23(16)18(24)12(13)9-27-19(20)25/h3-7,26H,2,8-9,21H2,1H3/t20-/m0/s1
4.3 InChlKey
FUXVKZWTXQUGMW-FQEVSTJZSA-N
4.4 Canonical SMILES
CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC=C5N=C4C3=C2)N)O
4.5 lsomeric SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC=C5N=C4C3=C2)N)O
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
