3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
-5.3561 -0.8367 0.3939 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6103 2.1917 0.9784 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0112 -3.3178 -0.3603 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0008 1.1209 1.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1932 1.3881 -0.0040 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5683 -1.5202 -0.1784 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6617 1.2932 0.0585 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3684 -0.1554 -0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7491 0.1726 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9106 1.1254 0.0746 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7197 -2.2392 -0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7096 -1.1251 -0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0654 0.0976 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9705 -1.1472 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3924 0.6971 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8175 -2.1111 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0840 -1.1422 -0.1901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2336 1.7162 -1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3555 -1.6939 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1649 0.4785 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7650 0.0819 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7908 -2.4510 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0102 1.2830 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3836 2.6995 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1679 0.1302 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0829 -3.0910 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7063 2.4828 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8335 1.3482 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1026 2.5239 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7604 -2.7703 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7845 -2.9397 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2315 1.7658 0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4820 0.9293 -2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3598 2.2543 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6458 -1.8849 -1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4185 -2.6410 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1749 -3.1474 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7079 -2.3680 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3374 2.2050 -1.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2189 3.4782 -0.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4981 3.2038 -2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3512 1.8047 1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7810 -0.7626 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7373 -2.4573 1.6389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5807 -4.0559 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1626 -3.2643 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1593 3.4192 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6047 3.4841 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4825 2.3130 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 10 1 0 0 0 0
2 42 1 0 0 0 0
3 16 2 0 0 0 0
4 20 2 0 0 0 0
5 28 1 0 0 0 0
5 49 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 13 2 0 0 0 0
7 23 1 0 0 0 0
8 13 1 0 0 0 0
8 15 2 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
15 32 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 24 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 27 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 28 2 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10,19-diethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
4.2 InChl
InChI=1S/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3
4.3 InChlKey
FJHBVJOVLFPMQE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)O
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
