3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 53 0 1 0 0 0 0 0999 V2000
5.3278 -0.3923 2.4402 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.4963 0.5231 -0.2358 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2533 3.1886 1.4002 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1215 -4.3243 1.1565 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5999 -4.8202 -0.4544 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1892 1.5069 0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5827 2.4134 0.7839 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4745 1.6744 -2.2200 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2719 1.2389 -0.8916 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0658 0.5609 0.2268 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1238 -0.0497 -1.7066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5083 -0.8778 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5286 -1.1733 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1719 0.9321 -0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5605 1.3020 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2085 2.7050 0.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5343 3.4269 0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0875 -1.9158 0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9356 -2.4974 -1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5273 0.7628 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1718 1.4950 -1.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3450 -3.2060 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3276 -3.4888 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3240 1.2362 -1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7480 2.7082 1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1547 0.2508 0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7223 1.2228 -1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6792 -5.3435 0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5527 0.2312 1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3226 0.7101 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3155 2.0801 -1.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2205 0.6594 1.2843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0885 -0.3467 -2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4530 0.1315 -2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6261 4.1246 1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6118 3.9629 -0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8607 -1.7191 1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7045 -2.7385 -1.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3690 1.7904 -2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7705 2.0721 -3.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2510 3.5873 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4465 1.8675 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4216 2.9147 2.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5614 -0.1130 1.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3224 1.5956 -2.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0112 -6.0587 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2504 -5.8708 1.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4089 0.6921 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 22 1 0 0 0 0
4 28 1 0 0 0 0
5 23 1 0 0 0 0
5 28 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
7 25 1 0 0 0 0
8 21 1 0 0 0 0
8 24 1 0 0 0 0
8 40 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 18 2 0 0 0 0
13 19 2 0 0 0 0
14 20 1 0 0 0 0
14 21 2 0 0 0 0
16 17 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
19 23 1 0 0 0 0
19 38 1 0 0 0 0
20 24 2 0 0 0 0
20 26 1 0 0 0 0
21 39 1 0 0 0 0
22 23 2 0 0 0 0
24 27 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 29 2 0 0 0 0
26 44 1 0 0 0 0
27 30 2 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 30 1 0 0 0 0
30 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,8S)-2-(5-chloro-1H-indol-3-yl)-6-methyl-13,15-dioxa-3,6-diazatetracyclo[8.7.0.03,8.012,16]heptadeca-1(17),10,12(16)-triene-4,7-dione
4.2 InChl
InChI=1S/C22H18ClN3O4/c1-25-9-20(27)26-17(22(25)28)4-11-5-18-19(30-10-29-18)7-13(11)21(26)15-8-24-16-3-2-12(23)6-14(15)16/h2-3,5-8,17,21,24H,4,9-10H2,1H3/t17-,21-/m0/s1
4.3 InChlKey
FSEZESVJDPKRDS-UWJYYQICSA-N
4.4 Canonical SMILES
CN1CC(=O)N2C(C1=O)CC3=CC4=C(C=C3C2C5=CNC6=C5C=C(C=C6)Cl)OCO4
4.5 lsomeric SMILES
CN1CC(=O)N2[C@H](C1=O)CC3=CC4=C(C=C3[C@H]2C5=CNC6=C5C=C(C=C6)Cl)OCO4
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
