3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 0 0 0 0 0 0999 V2000
-5.6469 -0.5489 -1.0248 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1383 1.5528 0.0411 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5391 -2.7239 -0.9726 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9306 2.3980 0.2867 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7276 -0.1058 -0.6122 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2520 -1.3388 -0.4244 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5614 2.4862 0.8764 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1502 -3.2954 1.6920 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7456 -0.0101 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2207 0.9614 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1467 0.3578 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6608 0.7104 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0923 -0.5402 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1303 -2.5005 -0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1110 -1.6196 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4793 1.6290 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2634 2.1626 0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2345 -0.3880 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4800 -3.6693 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6555 1.6860 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4553 -0.8118 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5314 0.0744 -0.5592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8021 2.0571 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8101 1.2658 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0121 1.4207 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4124 0.1701 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6675 0.3904 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5075 -4.3933 2.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4741 2.4688 1.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2408 0.1542 -1.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0401 -2.2983 0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3718 -2.7801 -1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3935 2.9573 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0871 -1.2940 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2529 -4.4511 0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3290 -4.1819 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3976 2.6868 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7835 -1.7895 -0.9718 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0420 3.0205 0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9972 -3.0297 2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2099 0.7173 -1.5238 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3694 -0.1151 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7450 -4.0858 3.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4496 -4.6634 1.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1356 -5.2777 2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9949 1.5397 1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6839 2.6677 2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1934 3.2919 1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3015 -0.1107 -1.9279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1426 1.2157 -2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7201 -0.4561 -2.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 27 1 0 0 0 0
2 24 1 0 0 0 0
2 27 1 0 0 0 0
3 15 2 0 0 0 0
4 25 1 0 0 0 0
4 29 1 0 0 0 0
5 26 1 0 0 0 0
5 30 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 2 0 0 0 0
8 19 1 0 0 0 0
8 28 1 0 0 0 0
8 40 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
11 16 1 0 0 0 0
11 18 2 0 0 0 0
12 13 1 0 0 0 0
12 20 2 0 0 0 0
13 15 1 0 0 0 0
13 21 2 0 0 0 0
14 19 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
16 23 2 0 0 0 0
17 33 1 0 0 0 0
18 22 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 25 1 0 0 0 0
20 37 1 0 0 0 0
21 26 1 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
25 26 2 0 0 0 0
27 41 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
16,17-dimethoxy-21-[2-(methylamino)ethyl]-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-20-one
4.2 InChl
InChI=1S/C22H21N3O5/c1-23-4-5-25-21-14-8-19-20(30-11-29-19)9-16(14)24-10-15(21)12-6-17(27-2)18(28-3)7-13(12)22(25)26/h6-10,23H,4-5,11H2,1-3H3
4.3 InChlKey
BAORCAMWLWRZQG-UHFFFAOYSA-N
4.4 Canonical SMILES
CNCCN1C2=C(C=NC3=CC4=C(C=C32)OCO4)C5=CC(=C(C=C5C1=O)OC)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
