3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
5.7520 -2.5772 -1.0603 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.6394 3.2045 2.5392 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8812 -0.2313 -0.7645 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6119 -4.6935 1.2658 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4912 -4.2716 0.5665 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8021 0.4022 -1.5848 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5821 2.3125 0.6490 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3927 2.8552 -1.7218 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5023 1.3246 -1.3929 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0506 2.5898 -2.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2941 1.6735 -2.1156 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4384 3.1328 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3791 0.1369 -1.8336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4399 1.4944 0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3044 0.8719 0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7733 2.4922 2.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6883 -0.4766 -0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1359 1.0312 2.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1609 1.7737 2.9265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4041 0.0187 0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1220 -1.7975 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2106 -2.6270 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1836 -1.3385 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6519 0.5796 0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2204 -2.1424 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6888 -0.2243 -0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6614 -3.9283 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4731 -1.5853 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7628 3.7432 -2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5298 1.1254 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6904 3.4407 -1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1290 2.4564 -3.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3235 1.8578 -1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3173 1.5712 -3.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1210 4.1708 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4708 3.0717 0.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2754 -0.0205 -2.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0525 -0.7860 -1.3568 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8258 0.5131 3.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0390 1.8825 3.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3228 -1.6070 0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7039 -2.3305 -1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6547 -2.0867 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9988 -2.8612 -0.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2170 -1.7906 0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8342 1.6388 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0382 -3.2017 -0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6596 0.2235 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2458 -5.5412 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 27 1 0 0 0 0
4 49 1 0 0 0 0
5 27 2 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 15 2 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
16 19 1 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
18 39 1 0 0 0 0
19 40 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 27 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 46 1 0 0 0 0
25 28 2 0 0 0 0
25 47 1 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(1R,9S)-3-(4-chlorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-4-oxobutanoic acid
4.2 InChl
InChI=1S/C21H21ClN2O4/c22-16-3-1-14(2-4-16)17-5-6-19(26)24-11-13-9-15(21(17)24)12-23(10-13)18(25)7-8-20(27)28/h1-6,13,15H,7-12H2,(H,27,28)/t13-,15+/m0/s1
4.3 InChlKey
ZYVFTZJIHYDNMO-DZGCQCFKSA-N
4.4 Canonical SMILES
C1[C@H]2CN(C[C@@H]1C3=C(C=CC(=O)N3C2)C4=CC=C(C=C4)Cl)C(=O)CCC(=O)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
