3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 1 0 0 0 0 0999 V2000
1.6657 0.0232 1.1681 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6401 1.3647 0.4439 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6724 1.6149 0.3289 N 0 0 1 0 0 0 0 0 0 0 0 0
0.6219 -1.5868 -0.1698 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7910 2.4277 0.1609 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2868 -0.2775 0.8357 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5323 -0.8149 0.8301 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6160 0.4926 -0.1004 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4419 -0.5167 1.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5575 -1.6130 0.7197 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2320 1.2120 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7250 -2.5392 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0566 1.0292 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0357 -2.1312 0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7540 2.7779 -0.5541 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1903 2.2612 -0.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2939 -3.8218 -0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1782 3.3308 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9247 -2.7799 -0.9790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2926 -3.4850 -1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6390 -0.6620 0.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7537 -0.5174 -0.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7758 0.4626 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0244 0.1999 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6840 1.8643 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7894 -1.0314 0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5554 2.7157 -0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5563 -0.3693 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4763 -1.0082 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3734 0.2050 -1.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6721 0.3473 2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2633 -1.3444 2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2163 -1.9865 1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8505 1.7578 1.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5928 1.4480 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3621 1.2851 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7439 0.2522 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7989 -2.7520 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4235 2.5152 -1.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0910 3.5715 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2064 2.6648 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0315 1.9751 -2.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8436 -4.4770 0.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1422 -4.3628 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2282 4.1644 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4436 3.7354 0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5833 -2.5118 -1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4861 -3.4638 -0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0254 -4.4030 -2.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7623 -2.8448 -2.3186 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3345 -0.1897 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2445 -1.4848 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1762 -1.7731 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1192 -1.4650 -0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6764 -0.8407 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8207 2.7919 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8872 3.7287 -0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0513 2.3082 -1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 5 1 0 0 0 0
2 24 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
4 21 1 0 0 0 0
5 25 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 29 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(1S,2S,9R,10R)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
4.2 InChl
InChI=1S/C22H31N3O2/c1-14-19(15(2)27-23-14)12-21(26)25-9-5-6-16-10-17-11-18(22(16)25)13-24-8-4-3-7-20(17)24/h10,17-18,20,22H,3-9,11-13H2,1-2H3/t17-,18-,20+,22+/m0/s1
4.3 InChlKey
FWXGOVZQFAUWDF-GWOFKNCZSA-N
4.4 Canonical SMILES
CC1=C(C(=NO1)C)CC(=O)N2CCCC3=C[C@H]4C[C@H]([C@@H]32)CN5[C@@H]4CCCC5
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
