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
-5.1272 -0.6679 0.4153 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1789 2.2567 0.8748 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9583 -3.4070 -0.1901 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6402 1.3699 1.2056 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5485 0.6603 0.0479 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3951 -1.7072 -0.0753 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0237 0.9530 0.0557 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5469 1.1724 0.0187 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4539 0.1395 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1017 -0.3551 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7658 -1.1668 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8401 -2.5168 -0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0643 0.5696 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9046 -1.4710 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3463 -0.2021 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6821 -2.2120 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8182 1.7182 -1.3854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1850 -1.6189 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8470 0.6417 0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2746 -1.5842 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0383 -0.4066 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8974 2.7814 -1.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3684 0.8484 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4412 -0.4563 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1456 2.0005 0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1894 0.7164 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5415 1.9441 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8577 -3.0950 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8542 -3.1795 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8299 1.6274 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1158 0.9168 -2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9062 2.1754 -1.7905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4812 -1.8370 -1.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3175 -2.5332 0.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7445 -2.5621 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8848 2.3644 -1.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6841 3.5817 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9699 3.2458 -2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9536 1.8934 1.7488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9567 -1.4139 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6647 2.9760 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1087 2.8701 0.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9015 1.5656 0.0917 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 26 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 1 0 0 0 0
7 23 2 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 2 0 0 0 0
14 20 1 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 2 0 0 0 0
20 35 1 0 0 0 0
21 23 1 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
24 40 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 27 1 0 0 0 0
27 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
19-ethyl-7,19-dihydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(20)-heptaene-14,18-dione
4.2 InChl
InChI=1S/C20H16N2O5/c1-2-20(26)14-7-16-17-11(5-10-6-12(23)3-4-15(10)21-17)8-22(16)18(24)13(14)9-27-19(20)25/h3-7,23,26H,2,8-9H2,1H3
4.3 InChlKey
HAWSQZCWOQZXHI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C3=C2)N=C5C=CC(=CC5=C4)O)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
