3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 1 0 0 0 0 0999 V2000
5.5214 0.1241 -0.0260 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1266 1.5889 0.1148 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0058 -3.7035 0.1609 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7246 0.7640 0.7376 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5365 -1.9292 -0.2119 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5085 -0.2315 0.4735 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5273 1.1228 -0.9780 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4076 -0.5517 -0.7858 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0150 -0.0812 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6525 -2.8062 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0395 -0.7859 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3466 0.3814 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8280 -2.1567 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7416 -0.5400 -2.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9343 -1.5210 -0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7907 -2.5000 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4915 0.5391 1.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5429 1.1259 0.2987 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2040 0.0291 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8539 1.2217 -0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3105 2.2831 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6085 2.2235 0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8216 0.7310 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5261 -0.1285 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7630 2.2674 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4451 0.9100 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0671 2.0890 -0.3474 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0488 -0.4656 1.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4089 -3.7625 0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9174 -3.0193 -1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6056 -2.0965 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7270 -2.7698 0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7414 -0.9271 -2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0327 -1.1547 -2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7026 0.4761 -2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7388 -1.9148 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2967 -1.4134 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9641 1.3460 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9349 -0.1150 1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0949 1.4535 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0049 1.8424 -1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5025 2.1039 1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7904 3.2399 0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4777 2.6765 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4387 2.7286 0.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3763 0.4683 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3539 0.3246 0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7635 -1.0656 0.9686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4704 3.1853 -1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7928 2.8868 -0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1033 -0.4097 1.6725 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4727 -0.6018 2.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9510 -1.3171 0.7009 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 23 1 0 0 0 0
2 12 2 0 0 0 0
3 16 2 0 0 0 0
4 26 1 0 0 0 0
4 28 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 20 1 0 0 0 0
7 41 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 19 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
17 18 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 24 1 0 0 0 0
20 25 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 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 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
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-13-methoxy-2-methyl-4-(oxolan-2-ylmethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione
4.2 InChl
InChI=1S/C21H25N3O4/c1-21-19-15(16-10-13(27-2)5-6-17(16)22-19)7-8-24(21)18(25)12-23(20(21)26)11-14-4-3-9-28-14/h5-6,10,14,22H,3-4,7-9,11-12H2,1-2H3/t14?,21-/m0/s1
4.3 InChlKey
RTIUBABCTJXIBU-YNNZGITBSA-N
4.4 Canonical SMILES
C[C@@]12C3=C(CCN1C(=O)CN(C2=O)CC4CCCO4)C5=C(N3)C=CC(=C5)OC
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
