3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 1 0 0 0 0 0999 V2000
-5.7103 -0.9045 0.4095 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9941 2.1628 0.8635 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3375 -3.3949 -0.1704 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3813 1.0909 1.1891 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8288 1.4265 0.0675 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0301 -2.1753 -0.0805 O 0 5 0 0 0 0 0 0 0 0 0 0
6.8535 -0.9539 -0.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9101 -1.5790 -0.0614 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2962 1.2604 0.0592 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6080 -1.0672 -0.0347 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.2744 1.0502 0.0107 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1053 0.1040 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7217 -0.2080 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3155 -1.2227 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3841 -2.2913 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3647 -1.1663 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7529 0.6400 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7100 0.0562 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1542 -2.1817 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5825 1.5686 -1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6953 -1.7830 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5321 0.4234 0.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7394 -1.1735 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4099 0.0599 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6449 1.2598 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7403 2.5458 -1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8125 0.1185 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3308 2.4688 0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4678 1.3456 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7269 2.5202 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4490 -2.8719 -1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4461 -2.9457 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6008 1.7129 0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8155 0.7445 -2.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7072 2.0932 -1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9698 -2.0294 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7591 -2.7014 0.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1050 -2.1818 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6935 2.0549 -1.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5917 3.3624 -0.6672 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8448 3.0002 -2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7440 1.8213 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7758 3.4046 0.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2188 3.4886 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0932 2.3616 0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 22 1 0 0 0 0
2 11 1 0 0 0 0
2 42 1 0 0 0 0
3 19 2 0 0 0 0
4 22 2 0 0 0 0
5 29 1 0 0 0 0
5 45 1 0 0 0 0
6 10 1 0 0 0 0
7 10 2 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
9 18 2 0 0 0 0
9 25 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 22 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 23 2 0 0 0 0
17 33 1 0 0 0 0
20 26 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
23 24 1 0 0 0 0
23 38 1 0 0 0 0
24 25 2 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
27 29 2 0 0 0 0
28 30 2 0 0 0 0
28 43 1 0 0 0 0
29 30 1 0 0 0 0
30 44 1 0 0 0 0
M CHG 2 6 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
(19S)-19-ethyl-7,19-dihydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
4.2 InChl
InChI=1S/C20H15N3O7/c1-2-20(27)12-6-14-16-9(7-22(14)18(25)11(12)8-30-19(20)26)5-10-13(21-16)3-4-15(24)17(10)23(28)29/h3-6,24,27H,2,7-8H2,1H3/t20-/m0/s1
4.3 InChlKey
DTZABKRGTMUGCV-FQEVSTJZSA-N
4.4 Canonical SMILES
CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5[N+](=O)[O-])O)N=C4C3=C2)O
4.5 lsomeric SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5[N+](=O)[O-])O)N=C4C3=C2)O
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
