3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
1.2111 -1.6934 1.6645 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6545 2.5231 0.2454 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8052 -1.6993 0.1210 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4501 0.7344 -0.2175 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5493 -1.0222 0.1181 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9748 2.6034 -0.6426 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6267 -1.4239 -0.7332 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2296 0.1280 -0.8116 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7802 -2.0970 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8246 0.2175 0.2813 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7306 -1.7757 0.3410 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4171 1.0099 -0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3731 -2.4007 -1.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8091 -3.3909 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9472 1.1902 0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8965 -0.8224 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6326 0.4828 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9225 -0.8619 0.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1550 0.6051 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6524 2.3347 -0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6019 1.4675 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2011 -1.1027 0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4493 1.2678 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9112 1.2037 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1883 -0.1064 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5538 2.6285 0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0558 -1.7023 -1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2181 0.3249 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3776 0.2294 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0716 -2.8032 0.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3801 -2.8262 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -3.1236 -2.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4530 -1.4991 -2.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8068 -3.8456 0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5845 -3.2274 1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1016 -4.1255 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0159 3.1101 -1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9323 -1.8899 2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4557 -2.0954 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4213 3.5011 -0.7694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6993 2.6184 0.3940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6797 1.9681 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1959 -0.3507 0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2883 3.4070 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9118 2.6860 1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5843 2.7844 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 38 1 0 0 0 0
2 15 1 0 0 0 0
2 41 1 0 0 0 0
3 18 2 0 0 0 0
4 23 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
6 40 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 29 1 0 0 0 0
11 16 1 0 0 0 0
11 30 1 0 0 0 0
12 17 1 0 0 0 0
12 20 2 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 19 2 0 0 0 0
16 17 2 0 0 0 0
16 22 1 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
19 23 1 0 0 0 0
20 37 1 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
22 39 1 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,9R,10S)-5-acetyl-4,10-dihydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),4,11(18),12,14-pentaen-6-one
4.2 InChl
InChI=1S/C20H20N2O4/c1-8(23)12-18(25)16-14-10-7-21-11-6-4-5-9(13(10)11)17(24)15(14)20(2,3)22(16)19(12)26/h4-7,14-17,21,24-25H,1-3H3/t14-,15-,16-,17+/m0/s1
4.3 InChlKey
HEJRLJRSLFDXGJ-LUKYLMHMSA-N
4.4 Canonical SMILES
CC(=O)C1=C([C@@H]2[C@@H]3[C@@H]([C@@H](C4=C5C3=CNC5=CC=C4)O)C(N2C1=O)(C)C)O
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
