3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 58 0 1 0 0 0 0 0999 V2000
-2.2701 3.2050 0.7342 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1407 -1.6503 -0.4039 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7338 -3.0217 0.7051 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1974 0.3143 -0.4422 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.1452 -3.2932 -0.0769 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2845 1.1730 0.7776 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5482 0.2878 0.8770 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8129 2.2829 -0.2016 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3644 -1.0888 1.4877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0424 1.6891 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8434 -2.1090 0.4882 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0333 0.5235 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6400 -2.0704 -0.8397 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6606 -0.6452 -1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8378 2.8599 -1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0496 1.7858 2.1902 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4286 -0.9166 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3395 -2.0381 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1628 1.2313 0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3308 3.5851 -0.5916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8873 -0.9137 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2860 0.3542 -0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0632 -2.6198 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3172 2.7038 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6844 0.7502 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9206 -1.9599 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3431 -0.4193 -1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2601 0.7964 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1810 3.1280 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7231 -1.0482 2.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3410 -1.4342 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9926 1.7614 -2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9330 2.2565 -0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0325 -3.0839 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1483 -2.7179 -1.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2878 -0.6330 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6540 -0.3655 -1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4878 2.0805 -1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3798 3.5858 -1.8550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9690 2.2211 2.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7030 1.0275 2.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3104 2.5920 2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8918 4.1082 -1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0382 4.3354 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6644 -2.0203 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5853 -2.6397 -1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0349 -3.6460 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4886 -4.0818 -0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0949 -3.4211 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2027 0.9725 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7337 1.6357 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9549 -0.5553 -2.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4226 -0.2543 -1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 26 1 0 0 0 0
2 27 1 0 0 0 0
3 26 2 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 18 1 0 0 0 0
5 48 1 0 0 0 0
5 49 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 34 1 0 0 0 0
12 17 1 0 0 0 0
12 19 2 0 0 0 0
13 14 1 0 0 0 0
13 23 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 20 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 2 0 0 0 0
17 21 1 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
20 24 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 26 1 0 0 0 0
22 25 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
25 27 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
22-amino-16,20-dimethyl-4-oxa-14-azahexacyclo[15.4.1.02,7.08,21.012,20.014,19]docosa-1(22),2(7),8(21)-triene-3,9-dione
4.2 InChl
InChI=1S/C22H26N2O3/c1-10-8-24-9-11-3-4-14(25)16-12-5-6-27-21(26)17(12)18-19(16)22(11,2)15(24)7-13(10)20(18)23/h10-11,13,15H,3-9,23H2,1-2H3
4.3 InChlKey
CSQMGFDYNRLDNO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CN2CC3CCC(=O)C4=C5C3(C2CC1C(=C5C6=C4CCOC6=O)N)C
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
