3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
0.2287 -3.1719 0.2052 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3058 0.9815 -0.2034 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0443 -1.4112 -0.0799 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1461 -0.8416 0.1975 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8575 0.0959 -1.7888 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6360 0.4160 0.4045 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6433 -0.8109 0.4284 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9716 0.3399 -0.3560 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1166 0.4379 1.8791 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4130 -0.3841 1.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3192 1.5734 -0.0146 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9247 -2.1547 0.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1360 -0.9548 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4006 -2.1138 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6629 0.8856 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5116 -0.5137 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2530 2.8472 0.8175 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8530 0.3647 0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9194 1.4718 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2132 1.2290 -2.4553 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1752 -0.1555 -2.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6088 -1.3655 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1275 3.4761 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9990 0.6115 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8480 -0.7602 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3392 0.2103 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9605 -0.3029 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5013 1.2832 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3282 1.4161 2.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3740 -0.0179 2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3117 -1.2509 2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1957 0.2330 2.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2667 1.9288 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1874 -2.5458 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2572 -2.9022 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5371 -1.6470 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4215 -1.4604 -0.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9778 3.5806 0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5406 2.6575 1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4997 1.1849 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7860 0.7184 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0505 2.5435 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5297 1.2919 -3.5061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1423 1.0422 -2.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4707 2.2069 -2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4474 -1.2072 -2.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1046 -0.0541 -3.4691 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9602 0.5470 -2.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5287 -2.4426 0.1129 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3895 3.7403 -0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9444 2.8843 1.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1133 4.4126 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5164 -0.0851 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7880 -0.5441 0.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8591 1.1581 0.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5425 -0.4141 -1.1055 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6464 -0.3337 0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 24 1 0 0 0 0
2 27 1 0 0 0 0
3 25 1 0 0 0 0
3 27 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 18 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
15 16 1 0 0 0 0
15 19 2 0 0 0 0
16 22 2 0 0 0 0
17 23 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 26 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 24 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 2 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
18-(dimethylamino)-2-ethyl-15-propyl-6,8-dioxa-12-azapentacyclo[13.2.1.01,12.03,11.05,9]octadeca-3,5(9),10-trien-13-one
4.2 InChl
InChI=1S/C22H30N2O3/c1-5-7-21-8-9-22(20(21)23(3)4)15(6-2)14-10-17-18(27-13-26-17)11-16(14)24(22)19(25)12-21/h10-11,15,20H,5-9,12-13H2,1-4H3
4.3 InChlKey
UAUOPGDBAJNVOF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC12CCC3(C1N(C)C)C(C4=CC5=C(C=C4N3C(=O)C2)OCO5)CC
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
