3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 0 0 0 0 0 0999 V2000
-5.5990 -0.2861 -1.1794 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0712 1.7311 0.0465 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5559 -2.5610 -1.2442 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0057 2.3955 0.4453 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7764 -0.0401 -0.6438 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2209 -1.1984 -0.6015 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1648 -3.3182 1.3532 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4895 2.5296 0.9893 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6990 0.1092 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2774 1.0364 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1152 -2.3454 -0.6792 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0949 0.4957 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7155 0.7798 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1338 -0.4371 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1399 -1.4812 -0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4874 -3.5774 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4151 1.7231 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1948 2.2001 0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1879 -0.1890 -0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7214 1.7205 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4949 -0.7101 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4792 0.2823 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7327 2.1611 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7469 1.4263 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0761 1.4535 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4632 0.2366 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4745 -4.4870 1.9608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3688 -2.9527 2.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6101 0.6334 -0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5383 2.3537 1.7677 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3048 0.3154 -1.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0678 -2.1847 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3036 -2.5464 -1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2552 -4.3667 -0.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3299 -4.0446 -0.5937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4698 2.9560 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0481 -1.0394 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4742 2.6950 0.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8128 -1.6619 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9634 3.0896 1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1818 -5.3647 1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7656 -4.2733 2.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3957 -4.7427 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1880 -3.6673 1.9607 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7207 -1.9455 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1483 -2.9172 3.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1400 1.0381 -1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3248 0.0861 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0440 1.4001 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7444 2.5051 2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2684 3.1613 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3618 0.0370 -1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2233 1.3946 -2.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7825 -0.2262 -2.7157 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 29 1 0 0 0 0
2 24 1 0 0 0 0
2 29 1 0 0 0 0
3 15 2 0 0 0 0
4 25 1 0 0 0 0
4 30 1 0 0 0 0
5 26 1 0 0 0 0
5 31 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 17 1 0 0 0 0
8 18 2 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
11 33 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 20 2 0 0 0 0
14 15 1 0 0 0 0
14 21 2 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 23 2 0 0 0 0
18 36 1 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
20 25 1 0 0 0 0
20 38 1 0 0 0 0
21 26 1 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 40 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
27 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
28 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
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
21-[2-(dimethylamino)ethyl]-16,17-dimethoxy-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/C23H23N3O5/c1-25(2)5-6-26-22-15-9-20-21(31-12-30-20)10-17(15)24-11-16(22)13-7-18(28-3)19(29-4)8-14(13)23(26)27/h7-11H,5-6,12H2,1-4H3
4.3 InChlKey
UVXCXZBZPFCAAJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCN1C2=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
