3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 1 0 0 0 0 0999 V2000
2.5568 2.2015 -0.6089 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7393 2.3806 -1.2654 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1491 -3.1581 0.4154 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0832 -0.4754 -0.5029 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8092 1.4696 -0.3057 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4691 1.4392 0.0682 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8456 -0.0361 0.2824 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6939 2.9791 0.1735 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7310 0.7221 0.6501 C 0 0 3 0 0 0 0 0 0 0 0 0
-1.8169 2.0765 1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9353 2.6405 -0.7529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2563 2.6865 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1531 0.2865 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2921 0.3872 0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2787 -0.7419 1.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8553 1.3315 -0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1522 1.4632 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4908 0.0572 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7045 -0.8917 0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9345 0.2554 -0.4058 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9940 -0.7789 -1.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6194 0.1427 0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6059 -1.1822 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7384 -1.9257 -1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3639 -1.0043 1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0623 -0.9944 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4234 -2.0384 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8475 -0.1510 1.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6283 -1.6634 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1988 0.0233 0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9796 -1.4892 -0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7648 -0.6458 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1668 -4.1765 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5978 -1.1894 -1.6261 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7459 4.0386 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6360 0.8045 -0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7569 2.2307 1.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0181 2.2480 2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5791 3.5260 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6135 2.4219 -1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2930 2.6228 -1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3955 3.5351 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2180 -0.5929 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6980 0.0765 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3013 -1.5520 1.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1054 -1.8266 1.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3229 0.7526 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4633 -0.7002 -2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5795 0.9425 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5023 -1.3376 1.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2377 -2.0928 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7413 -2.6904 -1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8950 -1.0865 2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4175 0.3756 2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0272 -2.3216 -1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8054 0.6816 1.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3546 -2.0384 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7909 -4.9918 -0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6322 -3.8233 -1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1674 -4.5914 -0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6597 -0.9365 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5381 -2.2727 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1181 -0.8725 -2.5584 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 27 1 0 0 0 0
3 33 1 0 0 0 0
4 32 1 0 0 0 0
4 34 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 23 1 0 0 0 0
7 47 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 35 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 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 15 2 0 0 0 0
15 19 1 0 0 0 0
15 45 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 46 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
22 25 2 0 0 0 0
22 49 1 0 0 0 0
23 26 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 27 2 0 0 0 0
24 52 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
28 30 1 0 0 0 0
28 54 1 0 0 0 0
29 31 2 0 0 0 0
29 55 1 0 0 0 0
30 32 2 0 0 0 0
30 56 1 0 0 0 0
31 32 1 0 0 0 0
31 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,9R)-11-(4-methoxybenzoyl)-5-[(4-methoxyphenyl)methylamino]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
4.2 InChl
InChI=1S/C27H29N3O4/c1-33-22-7-3-18(4-8-22)14-28-24-11-12-25-21-13-19(16-30(25)27(24)32)15-29(17-21)26(31)20-5-9-23(34-2)10-6-20/h3-12,19,21,28H,13-17H2,1-2H3/t19-,21-/m1/s1
4.3 InChlKey
UBNYTDOEGIWMDV-TZIWHRDSSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CNC2=CC=C3[C@@H]4C[C@H](CN(C4)C(=O)C5=CC=C(C=C5)OC)CN3C2=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
