3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 1 0 0 0 0 0999 V2000
1.6341 -1.4049 0.1078 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7564 0.0946 0.2293 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3902 -0.8377 -0.1005 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5239 -4.4499 -2.0548 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7943 2.9101 0.1760 N 0 0 1 0 0 0 0 0 0 0 0 0
0.5462 2.0163 0.0996 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0400 2.3292 0.1737 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8333 1.9209 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4229 0.7003 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6754 -0.5460 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6612 4.3097 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3333 0.8942 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6690 -0.4130 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8877 0.9486 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6502 0.6697 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2784 -1.8837 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8548 -0.7610 0.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8176 5.0687 0.5191 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6294 4.5117 -1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7537 1.5840 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0701 -1.3129 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6189 -2.5390 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5108 -2.4995 1.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0004 1.0885 -0.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2474 -0.3924 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1916 -3.8101 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0837 -3.7704 1.5132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4239 -4.4259 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7258 4.6868 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9745 2.9319 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8969 2.8638 0.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7715 4.9035 0.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6238 6.1466 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9399 4.8074 1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5308 5.5743 -1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7816 3.9844 -2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5418 4.1380 -2.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5737 2.6525 -0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2351 -2.3824 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4393 -2.0606 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2515 -2.0016 2.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8654 1.7404 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2649 -4.2498 2.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8698 -5.4159 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2943 -3.8798 -2.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 14 2 0 0 0 0
3 25 2 0 0 0 0
4 26 1 0 0 0 0
4 45 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 30 1 0 0 0 0
7 14 1 0 0 0 0
7 31 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
16 22 2 0 0 0 0
16 23 1 0 0 0 0
17 21 2 0 0 0 0
18 32 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
19 37 1 0 0 0 0
20 24 2 0 0 0 0
20 38 1 0 0 0 0
21 25 1 0 0 0 0
21 39 1 0 0 0 0
22 26 1 0 0 0 0
22 40 1 0 0 0 0
23 27 2 0 0 0 0
23 41 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 43 1 0 0 0 0
28 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10-(3-hydroxyphenyl)-14-propan-2-yl-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,6,9,11(15)-pentaene-5,12-dione
4.2 InChl
InChI=1S/C21H17N3O4/c1-10(2)24-20-17(21(27)23-24)16(11-4-3-5-12(25)8-11)19-18(22-20)14-7-6-13(26)9-15(14)28-19/h3-10,22,25H,1-2H3,(H,23,27)
4.3 InChlKey
DFGXVDIRRWWNNU-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C2=C(C(=C3C(=C4C=CC(=O)C=C4O3)N2)C5=CC(=CC=C5)O)C(=O)N1
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
