3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
2.7153 2.7197 0.7185 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4246 1.0757 0.7830 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5481 -2.0240 1.4227 O 0 5 0 0 0 0 0 0 0 0 0 0
-7.1099 -1.4762 -0.6352 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9460 1.3799 0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2684 0.5998 0.0224 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2970 -1.5718 0.2960 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.4249 2.4437 -0.4911 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0209 0.1796 -0.6662 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.2209 1.4111 -1.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0867 2.4568 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4675 0.0261 -0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7507 2.0133 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3710 -0.3880 -0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7508 -1.6533 -0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2898 1.6379 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6013 0.2853 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9706 -1.1280 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1153 -2.0387 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2447 0.4927 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6676 0.9068 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6744 -0.2010 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9669 -1.0685 1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3125 -0.3573 -0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8976 -2.0922 1.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2431 -1.3809 -1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5357 -2.2484 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5769 3.4463 -0.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0594 0.4089 0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3581 1.6378 -2.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0826 1.3377 -2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4010 3.4292 0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3040 2.3627 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7234 -0.7389 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9851 -0.2082 -1.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5575 2.6895 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6404 2.1333 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0603 -2.4038 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3944 -3.0688 -0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1927 0.1859 -0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9438 -0.3555 0.7036 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9705 1.7702 -0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7217 1.2554 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4748 -0.9581 2.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0915 0.3110 -1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1250 -2.7680 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7396 -1.5030 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2601 -3.0456 -0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 17 2 0 0 0 0
3 7 1 0 0 0 0
4 7 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 2 0 0 0 0
15 19 1 0 0 0 0
15 38 1 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
19 39 1 0 0 0 0
20 21 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 26 2 0 0 0 0
24 45 1 0 0 0 0
25 27 2 0 0 0 0
25 46 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
M CHG 2 3 -1 7 1
4. 国际命名与标识
4.1 IUPAC Name
(1R,9R)-5-nitro-11-(3-phenylpropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
4.2 InChl
InChI=1S/C20H21N3O4/c24-19(9-6-14-4-2-1-3-5-14)21-11-15-10-16(13-21)17-7-8-18(23(26)27)20(25)22(17)12-15/h1-5,7-8,15-16H,6,9-13H2/t15-,16-/m1/s1
4.3 InChlKey
ZCLBGUVJXYBNMN-HZPDHXFCSA-N
4.4 Canonical SMILES
C1[C@@H]2CN(C[C@@H]1C3=CC=C(C(=O)N3C2)[N+](=O)[O-])C(=O)CCC4=CC=CC=C4
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
