3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 1 0 0 0 0 0999 V2000
-5.4535 -0.9942 0.4090 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8152 2.1140 0.8652 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0194 -3.3983 -0.1741 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1763 0.9842 1.1855 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1209 -0.7016 -0.0179 O 0 5 0 0 0 0 0 0 0 0 0 0
5.3459 -1.9919 -0.0768 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6380 -1.5473 -0.0637 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4967 1.3463 0.0615 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8792 -0.8604 -0.0267 N 0 3 0 0 0 0 0 0 0 0 0 0
-4.0673 0.9964 0.0102 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8748 0.0799 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4841 -0.1720 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0516 -1.2517 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6735 -2.2269 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5363 0.6497 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6256 -1.0777 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9406 0.1280 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8667 -2.1811 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3883 1.5091 -1.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4169 -1.8470 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3095 0.3380 0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -1.0509 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6395 0.1985 0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5702 2.4569 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8450 1.3790 0.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0402 0.2916 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5008 2.6044 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6650 1.5345 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8952 2.6902 0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7534 -2.8048 -1.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7517 -2.8803 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4113 1.7261 0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5264 2.0560 -1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6004 0.6803 -2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4568 -2.7661 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6857 -2.1015 -1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4029 -2.0453 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6852 2.9110 -2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4428 3.2751 -0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5110 1.9417 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5569 1.7773 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9231 3.5262 0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7456 1.6505 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3764 3.6632 0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 10 1 0 0 0 0
2 41 1 0 0 0 0
3 18 2 0 0 0 0
4 21 2 0 0 0 0
5 9 1 0 0 0 0
6 9 2 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
8 17 2 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 21 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 15 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 22 2 0 0 0 0
19 24 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
27 29 2 0 0 0 0
27 42 1 0 0 0 0
28 29 1 0 0 0 0
28 43 1 0 0 0 0
29 44 1 0 0 0 0
M CHG 2 5 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
(19S)-19-ethyl-19-hydroxy-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/C20H15N3O6/c1-2-20(26)13-7-16-17-10(8-22(16)18(24)12(13)9-29-19(20)25)6-11-14(21-17)4-3-5-15(11)23(27)28/h3-7,26H,2,8-9H2,1H3/t20-/m0/s1
4.3 InChlKey
VHXNKPBCCMUMSW-FQEVSTJZSA-N
4.4 Canonical SMILES
CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC=C5[N+](=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-])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
