3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 47 0 1 0 0 0 0 0999 V2000
-5.1471 -0.7017 0.3971 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2748 2.2609 0.9205 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9073 -3.3516 -0.2307 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7167 1.3098 1.2152 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1168 -1.3925 -0.0196 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3874 -1.6159 -0.0788 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9638 1.1007 0.1112 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6099 1.1835 0.0424 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4919 0.1778 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1279 -0.2582 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7708 -1.1342 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8678 -2.3941 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1134 0.6417 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9057 -1.3232 -0.0439 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3156 -0.0696 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6612 -2.1516 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8853 1.7479 -1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1779 -1.6203 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9010 0.6111 0.6162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2779 -1.4026 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0119 -0.2077 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6616 2.4408 -1.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3106 1.0293 0.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4155 -0.2229 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0588 2.1991 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1342 0.9666 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4556 2.1770 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9058 -2.9567 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8926 -3.0700 0.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8956 1.6999 0.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2180 0.9620 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6992 2.4832 -1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4619 -1.8297 -1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2912 -2.5467 0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7618 -2.3727 -0.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9484 2.9880 -2.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8876 1.7342 -2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2347 3.1762 -1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9468 2.9570 0.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5538 3.1617 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2207 0.9653 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0108 3.1084 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0694 -1.1979 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 8 1 0 0 0 0
2 39 1 0 0 0 0
3 16 2 0 0 0 0
4 19 2 0 0 0 0
5 24 1 0 0 0 0
5 43 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
7 15 2 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
9 11 2 0 0 0 0
9 13 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 20 2 0 0 0 0
17 22 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 40 1 0 0 0 0
26 27 1 0 0 0 0
26 41 1 0 0 0 0
27 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(19S)-19-ethyl-8,19-dihydroxy-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/C20H16N2O5/c1-2-20(26)13-7-15-17-10(6-11-14(21-17)4-3-5-16(11)23)8-22(15)18(24)12(13)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3/t20-/m0/s1
4.3 InChlKey
LCZZWLIDINBPRC-FQEVSTJZSA-N
4.4 Canonical SMILES
CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC=C5O)N=C4C3=C2)O
4.5 lsomeric SMILES
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC=C5O)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
