3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
-5.4757 -0.6801 0.4168 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6789 2.3553 0.7600 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1680 -3.2894 0.0129 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1011 1.3673 1.0919 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1281 1.2434 0.2058 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6901 -1.5119 0.0662 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5962 1.2659 0.1011 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4627 -0.1455 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8358 0.2344 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9766 1.2121 -0.0451 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5830 -2.2614 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5951 -1.1637 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9758 0.0779 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0834 -1.0878 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4689 0.7321 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9504 -2.0802 0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9688 -1.2102 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2449 1.6722 -1.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4779 -1.6108 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2619 0.6497 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6742 0.0046 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6485 -2.5398 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9441 1.2267 0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0292 2.3534 -2.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0778 0.0231 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2207 -2.9145 -1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6644 2.4168 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7679 1.2321 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0610 2.4283 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6434 -2.8851 -0.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6046 -2.8760 0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2764 1.7983 0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5497 0.8330 -2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0759 2.3898 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7416 -1.8960 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5789 -2.4989 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9559 -3.3309 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4361 -2.5591 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6292 3.1445 -1.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3154 2.8296 -3.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2349 1.6455 -2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3655 3.0265 0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6636 -0.8910 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4260 -2.9731 -1.9643 H 1 0 0 0 0 0 0 0 0 0 0 0
4.7030 -3.8959 -1.1577 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9634 -2.1978 -1.5733 H 1 0 0 0 0 0 0 0 0 0 0 0
3.1367 3.3688 0.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5887 3.3783 0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4531 0.3267 0.2134 H 0 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 10 1 0 0 0 0
2 42 1 0 0 0 0
3 16 2 0 0 0 0
4 20 2 0 0 0 0
5 28 1 0 0 0 0
5 49 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 16 1 0 0 0 0
7 13 2 0 0 0 0
7 23 1 0 0 0 0
8 13 1 0 0 0 0
8 15 2 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
9 15 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
15 32 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 24 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 27 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 28 2 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 29 1 0 0 0 0
29 48 1 0 0 0 0
M ISO 3 44 2 45 2 46 2
4. 国际命名与标识
4.1 IUPAC Name
(19S)-19-ethyl-7,19-dihydroxy-10-(2,2,2-trideuterioethyl)-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/C22H20N2O5/c1-3-12-13-7-11(25)5-6-17(13)23-19-14(12)9-24-18(19)8-16-15(20(24)26)10-29-21(27)22(16,28)4-2/h5-8,25,28H,3-4,9-10H2,1-2H3/t22-/m0/s1/i1D3
4.3 InChlKey
FJHBVJOVLFPMQE-MVTYLIICSA-N
4.4 Canonical SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])CC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)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
