3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
-1.5474 -1.7169 1.9238 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9016 1.2744 0.1441 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7672 -2.4416 -0.5507 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3012 2.4527 1.0308 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9015 2.1327 0.3475 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2850 2.8364 -1.5031 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1279 -1.4510 -1.7865 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0009 -1.8539 0.1298 N 0 0 1 0 0 0 0 0 0 0 0 0
-5.0085 2.0078 -0.2264 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2859 -1.5904 -0.3413 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2220 -1.1924 0.6354 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7293 -2.7051 -1.1715 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2851 -2.9232 -0.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8105 0.3075 0.7764 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0584 -0.9758 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6813 0.2452 0.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5178 1.2848 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4406 -1.3045 -0.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6401 1.3441 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6239 -1.0048 2.5123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4335 -0.1778 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0515 1.0502 0.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8227 -0.5629 -0.6017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6932 2.1041 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9394 2.8604 -0.8644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3002 -1.6748 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3154 -3.5837 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3027 -0.9014 -2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1483 -3.8954 -0.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3449 -2.8711 -1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9293 0.6692 1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3463 1.0519 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1364 2.2986 0.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3716 -0.6255 1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2490 -0.1901 3.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1363 -1.6969 3.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5272 0.2696 -0.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8216 -0.8852 -1.6481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2044 -1.3810 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6228 3.7047 -0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9535 3.2636 -1.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3180 2.2478 -1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2972 1.3855 0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7321 2.5549 -0.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 18 2 0 0 0 0
4 19 2 0 0 0 0
5 22 1 0 0 0 0
5 25 1 0 0 0 0
6 24 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 24 1 0 0 0 0
9 43 1 0 0 0 0
9 44 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(4S,6S,7R,8S)-7,11-dimethoxy-12-methyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
4.2 InChl
InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m1/s1
4.3 InChlKey
HYFMSAFINFJTFH-NGSRAFSJSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)OC
4.5 lsomeric SMILES
CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)OC
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
