3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 1 0 0 0 0 0999 V2000
2.3260 -1.8751 0.8112 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9963 -1.9511 0.9621 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6583 0.5280 -0.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6089 -1.7559 -0.5900 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9996 -1.0111 0.1836 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2934 -1.0313 0.0662 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6966 0.3949 0.1548 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8801 -2.5217 -0.2732 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8576 -0.2371 -0.5936 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.9185 -1.5374 -1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1703 -2.2252 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4779 -2.2970 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2862 0.2055 -0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4179 0.0702 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1929 1.2154 -0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6689 -0.9595 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3635 -1.0075 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3510 0.3349 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6113 1.3320 -0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1103 0.2310 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4967 1.5538 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7199 0.4393 -0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2113 1.1993 1.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9285 1.3185 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4304 1.6156 -1.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9219 2.3756 1.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5314 2.5838 -0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6959 1.7461 1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9053 0.4499 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9796 1.1821 1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8796 -0.3660 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9299 -3.5588 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8304 -0.3965 0.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8260 -1.6373 -2.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0794 -1.6725 -2.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8284 -3.1010 0.5571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9079 -2.0830 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1756 -3.1385 0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5795 -2.3075 1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3780 1.0395 0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7714 0.4880 -1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3493 2.0629 -1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0475 2.2832 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1393 -0.4318 0.5439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4626 1.7803 -1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1263 2.4306 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6471 -0.3086 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7400 1.0473 2.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9049 1.7779 -2.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0004 3.1297 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0845 3.4999 -0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3727 2.3845 2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8489 1.2965 1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8285 -0.1530 -1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8988 -0.1647 -0.4413 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2763 -2.2485 -1.0976 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 24 1 0 0 0 0
3 29 1 0 0 0 0
4 31 1 0 0 0 0
4 56 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 17 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 18 1 0 0 0 0
7 21 1 0 0 0 0
7 44 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 32 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 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 2 0 0 0 0
15 19 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
19 43 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 25 1 0 0 0 0
22 47 1 0 0 0 0
23 26 2 0 0 0 0
23 48 1 0 0 0 0
24 28 2 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,9R)-11-benzoyl-5-[[5-(hydroxymethyl)furan-2-yl]methylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
4.2 InChl
InChI=1S/C24H25N3O4/c28-15-20-7-6-19(31-20)11-25-21-8-9-22-18-10-16(13-27(22)24(21)30)12-26(14-18)23(29)17-4-2-1-3-5-17/h1-9,16,18,25,28H,10-15H2/t16-,18-/m1/s1
4.3 InChlKey
UIZMVFVFKXIMJW-SJLPKXTDSA-N
4.4 Canonical SMILES
C1[C@@H]2CN(C[C@@H]1C3=CC=C(C(=O)N3C2)NCC4=CC=C(O4)CO)C(=O)C5=CC=CC=C5
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
