3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-4.9341 -1.8392 1.1801 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3204 3.1162 0.3044 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3862 -1.5047 0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2627 -1.6768 -1.0752 N 0 0 1 0 0 0 0 0 0 0 0 0
1.2755 2.1001 0.1081 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6221 -1.2817 0.9536 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2533 -1.7475 0.3923 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9614 0.1573 0.5120 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0563 -1.1788 1.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8093 0.2949 -0.9933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6184 -0.3767 -1.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2176 1.2036 1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7471 -2.2557 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6707 0.0477 0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2060 1.3484 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0979 1.9682 0.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0936 -2.2659 -1.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0823 0.0617 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7304 0.9403 -1.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4184 1.3543 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1051 -0.9149 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9223 1.6207 -1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7102 1.7291 -0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4038 -0.5605 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7000 0.7444 -0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6886 -1.0842 -0.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5919 -1.3093 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2280 -2.8229 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0137 0.2993 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6780 -1.9936 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3515 -1.0160 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8472 -0.5363 -2.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7664 0.3074 -1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8556 0.7932 2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9510 1.9648 1.6702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5158 -3.2727 0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9155 -2.2739 -0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1131 -3.2629 -1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8048 -1.6543 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2727 -2.3984 -2.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6190 0.9898 -2.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2201 3.0842 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6345 -2.4623 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8925 -1.9399 0.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7480 0.9137 -1.0263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2575 2.4033 -1.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7166 2.1207 -0.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9377 2.7479 -0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6880 1.0727 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3429 -1.9603 -0.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0990 -0.3340 0.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7006 -0.7478 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 43 1 0 0 0 0
2 16 2 0 0 0 0
3 24 1 0 0 0 0
3 26 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
5 15 1 0 0 0 0
5 20 1 0 0 0 0
5 42 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
9 14 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 1 0 0 0 0
10 19 2 3 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 25 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
15-ethylidene-18-(hydroxymethyl)-6-methoxy-17-methyl-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4(9),5,7-tetraen-12-one
4.2 InChl
InChI=1S/C21H26N2O3/c1-4-12-10-23(2)19-8-16-15-7-13(26-3)5-6-18(15)22-21(16)20(25)9-14(12)17(19)11-24/h4-7,14,17,19,22,24H,8-11H2,1-3H3
4.3 InChlKey
MFJKLERWGHCFMH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC=C1CN(C2CC3=C(C(=O)CC1C2CO)NC4=C3C=C(C=C4)OC)C
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
