3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-1.1012 1.6099 0.2905 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3121 -2.4614 -0.1504 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5792 -1.2465 -0.6669 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8921 0.6039 0.6403 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7805 -0.5265 -0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7523 1.2832 0.2011 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6176 -0.2747 -0.2286 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6529 -1.5917 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3661 0.3399 -1.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1382 2.6138 0.2160 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3933 -0.7100 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 0.1917 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5250 0.3726 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0209 -1.0263 0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7425 0.8434 -0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2146 2.5367 0.9252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3665 -1.1170 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8793 -1.9973 -0.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1145 1.0619 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4993 -2.2067 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0099 3.1493 -1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8371 -1.3375 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9463 0.2142 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7054 -0.1348 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1675 -0.1902 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7830 -2.3645 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2164 -2.0643 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7465 1.2058 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4668 -0.2398 -1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7749 3.3050 0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6713 -1.8643 1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9139 -0.3869 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6260 1.5438 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1856 1.4018 -1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0958 2.2486 1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7041 3.5169 0.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5213 -2.8640 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6878 1.9807 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8779 -3.2184 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4014 2.4949 -1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5502 4.1431 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9951 3.2357 -1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4063 0.7439 -0.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9169 0.8930 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6098 -0.6229 0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5573 -1.3173 -0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 16 1 0 0 0 0
2 22 2 0 0 0 0
3 25 1 0 0 0 0
3 46 1 0 0 0 0
4 25 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 23 1 0 0 0 0
8 14 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 15 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
10 30 1 0 0 0 0
11 13 2 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
17 22 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 24 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 24 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
4.2 InChl
InChI=1S/C18H21N3O4/c1-11-10-25-17-14(20-7-5-19(2)6-8-20)4-3-12-15(17)21(11)9-13(16(12)22)18(23)24/h3-4,9,11H,5-8,10H2,1-2H3,(H,23,24)/t11-/m0/s1
4.3 InChlKey
ANLIAKDHRADSBT-NSHDSACASA-N
4.4 Canonical SMILES
CC1COC2=C(C=CC3=C2N1C=C(C3=O)C(=O)O)N4CCN(CC4)C
4.5 lsomeric SMILES
C[C@H]1COC2=C(C=CC3=C2N1C=C(C3=O)C(=O)O)N4CCN(CC4)C
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
