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
3.7433 5.3549 -1.1135 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.7152 -2.1588 -0.6541 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6984 2.5032 1.5753 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0895 0.6712 -0.5813 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9753 0.7041 0.2619 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4881 -0.1769 0.3015 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0013 -1.2048 1.2929 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3700 -0.1510 -0.8940 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4077 0.7139 0.8113 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2647 -1.0219 -1.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0434 -0.6010 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7459 -1.4268 -0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5594 -0.9694 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9361 1.5619 0.8215 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5613 -2.5841 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3363 1.2748 0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2473 1.8844 0.3259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3397 -2.4198 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7299 -0.7404 0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7199 -3.7585 -1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2527 2.4061 1.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0132 2.4364 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2681 -3.3772 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8298 -0.6845 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6450 -4.7234 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4058 -4.5338 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0238 3.4796 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7845 3.5101 -1.3787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7897 4.0317 -0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7675 0.5080 -1.6779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2865 0.8260 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2512 -0.4266 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6824 -1.8925 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0528 1.7189 1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4780 1.6868 -0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4041 -0.8230 2.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0154 -0.1940 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5548 -1.7853 1.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 -3.9210 -2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4452 1.9851 2.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2455 2.0534 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8619 -3.2310 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7500 -1.1273 0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5395 -1.2187 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7703 -5.6310 -1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1187 -5.2964 0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8040 3.8754 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5926 3.9292 -2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7982 0.6674 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 13 2 0 0 0 0
3 14 2 0 0 0 0
4 24 1 0 0 0 0
4 49 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 18 1 0 0 0 0
7 36 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 17 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 15 1 0 0 0 0
14 16 1 0 0 0 0
15 18 1 0 0 0 0
15 20 2 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 23 2 0 0 0 0
19 24 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 25 1 0 0 0 0
20 39 1 0 0 0 0
21 27 1 0 0 0 0
21 40 1 0 0 0 0
22 28 2 0 0 0 0
22 41 1 0 0 0 0
23 26 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 26 2 0 0 0 0
25 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
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S)-2-(4-chlorophenyl)-6-(2-hydroxyethyl)-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/C22H20ClN3O3/c23-14-7-5-13(6-8-14)21-20-16(15-3-1-2-4-17(15)24-20)11-18-22(29)25(9-10-27)12-19(28)26(18)21/h1-8,18,21,24,27H,9-12H2/t18-,21?/m0/s1
4.3 InChlKey
IYZOBDABGSEJFT-YMXDCFFPSA-N
4.4 Canonical SMILES
C1[C@H]2C(=O)N(CC(=O)N2C(C3=C1C4=CC=CC=C4N3)C5=CC=C(C=C5)Cl)CCO
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
