3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 58 0 1 0 0 0 0 0999 V2000
-5.9483 -1.0325 0.4638 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3011 2.0176 1.2019 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5382 -3.3168 -0.5685 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6369 0.8317 1.5079 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4833 1.7516 -0.1832 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1606 -1.4781 -0.3081 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9652 1.4026 0.0485 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4986 -1.6353 0.6570 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5920 1.0046 0.2358 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3975 0.1070 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0095 -0.1180 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1508 -2.1363 -0.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5722 -1.2085 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0993 -0.9913 -0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4126 0.1930 -0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0620 0.6838 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3870 -2.1148 -0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9857 1.6747 -1.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9365 -1.8056 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7996 0.2688 0.8048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4718 -0.9504 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1078 0.2909 -0.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3117 1.4491 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5065 0.3979 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8544 2.5228 -1.6275 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3733 -0.8024 -0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9636 2.6672 0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1275 1.6327 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3559 2.7667 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8669 -3.0032 0.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4867 -1.0695 1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1861 -2.6007 -1.4712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2763 -2.8870 0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9280 1.7438 0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2880 0.9329 -1.8326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8536 2.3278 -0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2554 -1.9374 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9435 -2.7895 0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0010 -1.8792 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4542 3.2228 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2323 3.1277 -2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0422 1.9197 -2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0327 2.6585 1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9381 -1.3675 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3623 -0.5261 -0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3843 3.5719 0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8214 3.7399 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1003 -3.4538 -0.3488 H 1 0 0 0 0 0 0 0 0 0 0 0
5.9357 -3.6350 1.1841 H 1 0 0 0 0 0 0 0 0 0 0 0
6.8269 -3.0452 -0.2359 H 1 0 0 0 0 0 0 0 0 0 0 0
6.1708 -0.0914 1.9517 H 1 0 0 0 0 0 0 0 0 0 0 0
7.4761 -0.9669 1.1153 H 1 0 0 0 0 0 0 0 0 0 0 0
6.5918 -1.7084 2.4604 H 1 0 0 0 0 0 0 0 0 0 0 0
6.7269 2.6827 -0.0436 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 9 1 0 0 0 0
2 43 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 54 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 26 1 0 0 0 0
8 30 1 0 0 0 0
8 31 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 32 1 0 0 0 0
12 33 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 34 1 0 0 0 0
18 25 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
24 28 2 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 29 2 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
M ISO 6 48 2 49 2 50 2 51 2 52 2 53 2
4. 国际命名与标识
4.1 IUPAC Name
(19S)-8-[[bis(trideuteriomethyl)amino]methyl]-19-ethyl-7,19-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/C23H23N3O5/c1-4-23(30)16-8-18-20-12(9-26(18)21(28)15(16)11-31-22(23)29)7-13-14(10-25(2)3)19(27)6-5-17(13)24-20/h5-8,27,30H,4,9-11H2,1-3H3/t23-/m0/s1/i2D3,3D3
4.3 InChlKey
UCFGDBYHRUNTLO-DPZAMXPDSA-N
4.4 Canonical SMILES
CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CN(C)C)O)N=C4C3=C2)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(CC1=C(C=CC2=C1C=C3CN4C(=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)C3=N2)O)C([2H])([2H])[2H]
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
