3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 53 0 1 0 0 0 0 0999 V2000
-0.7450 -3.2335 -2.1495 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0173 -1.4627 2.6940 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1973 1.9012 -1.9242 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4447 3.9142 -0.6227 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5429 -1.3969 0.8738 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3098 0.9832 1.2705 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0123 -3.3818 -0.2091 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1559 -2.2619 -0.1209 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0004 -0.0682 1.2882 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1569 -1.5420 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3786 0.1227 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9410 -0.5406 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9120 -2.9677 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2677 -0.0609 -0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5541 -1.9648 1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9110 1.0179 0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9510 -3.3558 1.2415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4743 0.8950 0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3184 -0.3404 -1.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6118 0.8545 -0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0553 2.1925 1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6839 1.5835 0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2192 -3.8388 -0.8783 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4412 1.8815 -0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5328 0.3416 -1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9021 3.2172 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7106 1.2883 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5824 3.0311 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8307 3.1918 -1.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6927 -3.0260 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0276 -0.0662 2.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8138 -2.2808 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6272 -1.0253 -1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1686 1.5963 2.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9322 -3.6035 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2044 -4.0774 1.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5234 -0.0256 -1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1951 -1.0755 -2.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5084 2.3156 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8239 2.3211 1.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0569 -3.2161 -0.5515 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1275 -3.7706 -1.9652 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4022 -4.8789 -0.5947 H 1 0 0 0 0 0 0 0 0 0 0 0
6.3461 0.1293 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0160 4.1243 1.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6624 1.8062 -0.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5656 3.7919 -2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9174 3.0493 -1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 15 2 0 0 0 0
3 24 1 0 0 0 0
3 29 1 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
6 34 1 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 2 0 0 0 0
12 14 1 0 0 0 0
14 18 1 0 0 0 0
14 19 2 0 0 0 0
15 17 1 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 22 2 0 0 0 0
19 25 1 0 0 0 0
19 38 1 0 0 0 0
20 24 1 0 0 0 0
20 37 1 0 0 0 0
21 26 2 0 0 0 0
21 39 1 0 0 0 0
22 27 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 28 2 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 28 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
M ISO 3 41 2 42 2 43 2
4. 国际命名与标识
4.1 IUPAC Name
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(trideuteriomethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
4.2 InChl
InChI=1S/C22H19N3O4/c1-24-10-19(26)25-16(22(24)27)9-14-13-4-2-3-5-15(13)23-20(14)21(25)12-6-7-17-18(8-12)29-11-28-17/h2-8,16,21,23H,9-11H2,1H3/t16-,21-/m1/s1/i1D3
4.3 InChlKey
WOXKDUGGOYFFRN-WFMNTJQSSA-N
4.4 Canonical SMILES
CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36
4.5 lsomeric SMILES
[2H]C([2H])([2H])N1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36
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
