3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 1 0 0 0 0 0999 V2000
-6.9628 -4.1664 1.0052 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.7995 2.3755 1.5197 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3586 0.8935 -2.3570 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5782 1.1218 1.0514 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2265 1.3688 -0.8195 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4900 0.7124 -0.9641 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6592 -0.1626 -0.6170 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4575 2.0120 1.5193 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9069 -1.5801 -0.7762 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1420 -1.0465 0.8318 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0054 0.4110 0.3653 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3803 0.5070 -0.6057 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4281 -0.1603 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7511 0.4983 -1.9948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4166 1.2249 -1.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8391 1.6938 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8790 0.7455 -1.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8306 0.6710 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6487 1.3639 1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6979 0.2036 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0563 0.0335 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7259 1.4574 2.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0976 0.0949 0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9373 0.8182 1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9275 -0.5941 0.1300 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3523 -0.5709 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3759 0.0839 -0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0092 -0.3217 0.9213 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5353 -1.8862 0.7303 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5785 -0.5744 -0.6437 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7381 -2.5447 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7598 -1.8887 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0397 -2.3048 -0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1375 -2.0428 -0.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6875 1.5530 -2.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3670 -0.3496 0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5469 1.5478 -0.3027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8426 -0.1128 1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3672 -1.2297 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6042 -0.5351 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4218 0.9760 -2.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5690 2.2884 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9562 1.1731 -2.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7836 -0.9612 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5553 2.7321 2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2026 -0.5033 -1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6212 2.0074 2.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7432 0.8934 2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0270 0.4754 1.6544 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7404 -2.4015 1.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3792 -0.0698 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7023 -2.3891 -0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0369 -3.1055 -1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0473 -2.6257 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0398 2.4338 -2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5086 1.7318 -2.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1058 0.6906 -2.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 20 2 0 0 0 0
5 27 1 0 0 0 0
5 35 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
7 44 1 0 0 0 0
8 16 1 0 0 0 0
8 19 1 0 0 0 0
8 45 1 0 0 0 0
9 25 2 0 0 0 0
9 33 1 0 0 0 0
10 28 2 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
20 25 1 0 0 0 0
21 23 2 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
24 48 1 0 0 0 0
25 28 1 0 0 0 0
26 27 2 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
28 49 1 0 0 0 0
29 31 2 0 0 0 0
29 50 1 0 0 0 0
30 32 2 0 0 0 0
30 51 1 0 0 0 0
31 32 1 0 0 0 0
32 52 1 0 0 0 0
33 34 2 0 0 0 0
33 53 1 0 0 0 0
34 54 1 0 0 0 0
35 55 1 0 0 0 0
35 56 1 0 0 0 0
35 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(6aS,8S)-2-(5-chloro-2-methoxyphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]pyrazine-2-carboxamide
4.2 InChl
InChI=1S/C25H22ClN5O4/c1-35-22-5-3-15(26)11-17(22)14-2-4-19-18(10-14)25(34)31-9-6-16(12-21(31)24(33)30-19)29-23(32)20-13-27-7-8-28-20/h2-5,7-8,10-11,13,16,21H,6,9,12H2,1H3,(H,29,32)(H,30,33)/t16-,21-/m0/s1
4.3 InChlKey
TWAJBFDNQVCQAP-KKSFZXQISA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)Cl)C2=CC3=C(C=C2)NC(=O)[C@@H]4C[C@H](CCN4C3=O)NC(=O)C5=NC=CN=C5
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
