3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
-5.7736 -0.9678 0.4246 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0907 2.0732 1.1175 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3829 -3.3325 -0.4825 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4525 0.9347 1.4043 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7136 1.5948 -0.0363 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9800 -1.5102 -0.2425 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1866 1.3429 0.0891 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6535 -1.7552 0.8591 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3794 1.0407 0.1716 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1969 0.1197 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8104 -0.1478 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3233 -2.1936 -0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3893 -1.1978 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2880 -1.0612 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6171 0.1392 -0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8527 0.6750 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2157 -2.1282 -0.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7356 1.6835 -1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7620 -1.7742 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6102 0.3396 0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6620 -1.0446 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3155 0.1896 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5347 1.3658 0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5795 2.4989 -1.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7166 0.2720 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2040 2.5760 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5672 -0.9477 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3551 1.4997 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5987 2.6510 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4755 -2.9353 0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3695 -2.6815 -1.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4212 -2.9276 0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7046 1.7369 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0354 0.9280 -1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5953 2.3545 -1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0630 -1.9269 -1.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7947 -2.7453 0.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1816 -1.9847 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1823 3.2108 -0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9306 3.0884 -2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7695 1.8722 -2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8112 2.7258 1.0878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6368 3.4939 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1739 -1.5377 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5783 -0.6705 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0779 3.6190 0.2926 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0668 -1.1991 1.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9702 2.5250 0.0856 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5009 -2.6672 0.3628 H 1 0 0 0 0 0 0 0 0 0 0 0
6.5187 -3.5266 1.5577 H 1 0 0 0 0 0 0 0 0 0 0 0
6.0503 -3.5743 -0.1430 H 1 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 20 1 0 0 0 0
2 9 1 0 0 0 0
2 42 1 0 0 0 0
3 17 2 0 0 0 0
4 20 2 0 0 0 0
5 28 1 0 0 0 0
5 48 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 15 2 0 0 0 0
7 23 1 0 0 0 0
8 27 1 0 0 0 0
8 30 1 0 0 0 0
8 47 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 20 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 21 2 0 0 0 0
16 33 1 0 0 0 0
18 24 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
26 29 2 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 29 1 0 0 0 0
29 46 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
M ISO 3 49 2 50 2 51 2
4. 国际命名与标识
4.1 IUPAC Name
(19S)-19-ethyl-7,19-dihydroxy-8-[(trideuteriomethylamino)methyl]-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/C22H21N3O5/c1-3-22(29)15-7-17-19-11(9-25(17)20(27)14(15)10-30-21(22)28)6-12-13(8-23-2)18(26)5-4-16(12)24-19/h4-7,23,26,29H,3,8-10H2,1-2H3/t22-/m0/s1/i2D3
4.3 InChlKey
ZWUJOGCYOWLZFL-WOWPMFNVSA-N
4.4 Canonical SMILES
CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CNC)O)N=C4C3=C2)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])NCC1=C(C=CC2=C1C=C3CN4C(=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)C3=N2)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
