3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-1.6691 2.5088 0.0880 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1527 1.9891 -0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1892 -1.5125 0.0397 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8987 -1.0108 -0.1536 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7646 2.2737 -0.5177 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5486 2.6924 0.9013 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0727 -2.2316 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3707 -1.6255 -0.4366 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1481 -0.1354 -0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4706 -2.0703 0.5248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1496 0.1272 -0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5585 -3.1015 -1.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1554 -3.0354 1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7112 -1.2255 0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3005 0.7827 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2422 -0.7490 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0627 1.2060 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6233 0.1370 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3255 0.7456 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9739 -1.7877 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7837 0.9082 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5233 1.5489 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1283 -1.0160 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0330 0.3277 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8283 1.0516 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7634 3.2022 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7030 -1.7985 -1.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7035 -3.1261 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1794 -1.9615 1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5528 -2.5373 -2.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9113 -3.9755 -1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5821 -3.4570 -1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1729 -3.4173 1.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4862 -3.9019 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9347 -2.4209 1.9320 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0667 -2.8318 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1026 -1.4640 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9588 0.8854 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7020 2.5430 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8843 2.6533 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3988 0.5372 0.4621 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4171 1.8931 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6490 0.3672 -1.1495 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4962 3.0840 0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9387 3.1432 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4328 4.2224 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7084 3.0514 -0.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 39 1 0 0 0 0
2 15 2 0 0 0 0
3 16 2 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 21 1 0 0 0 0
5 26 1 0 0 0 0
5 40 1 0 0 0 0
6 22 2 0 0 0 0
6 44 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
9 11 2 0 0 0 0
9 15 1 0 0 0 0
10 14 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 17 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 18 2 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 19 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 36 1 0 0 0 0
21 24 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R)-13-ethanimidoyl-12-hydroxy-16,16-dimethyl-7-(methylamino)-15-azatetracyclo[8.6.0.03,8.011,15]hexadeca-3(8),4,6,10,12-pentaene-9,14-dione
4.2 InChl
InChI=1S/C20H21N3O3/c1-9(21)13-18(25)16-15-11(20(2,3)23(16)19(13)26)8-10-6-5-7-12(22-4)14(10)17(15)24/h5-7,11,21-22,25H,8H2,1-4H3/t11-/m1/s1
4.3 InChlKey
LWMYYCFEWUUXAH-LLVKDONJSA-N
4.4 Canonical SMILES
CC(=N)C1=C(C2=C3[C@@H](CC4=C(C3=O)C(=CC=C4)NC)C(N2C1=O)(C)C)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
