3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
-6.2781 1.4177 1.3488 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2066 -0.0736 0.9562 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8519 0.8572 -0.3223 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3479 -2.4414 0.7233 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1171 -1.3402 0.7029 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8381 3.1434 -0.1689 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0997 2.7402 -0.3972 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9186 0.7163 1.9350 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5332 -0.1439 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5458 -0.6983 -1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3488 0.2180 2.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2904 -1.2250 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7166 0.3269 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0089 -0.8961 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0709 -2.2426 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8087 -0.3688 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2135 0.5764 3.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2169 0.8900 0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2989 -0.4021 0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2005 -2.5735 -0.3666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6983 -0.7597 -2.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9872 -3.1132 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8451 0.2797 -2.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8502 -0.2590 -3.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7181 0.9713 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9112 -3.6843 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9715 2.1224 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0201 1.4125 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5162 4.5496 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8835 1.7750 1.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7728 0.4628 3.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4274 -0.8685 1.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4023 -0.5909 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7286 0.6751 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7072 1.1862 4.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1706 0.9053 3.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2093 -0.4645 3.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5513 1.2573 -0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0606 -3.2310 -0.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9269 -1.1838 -3.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0549 -4.1607 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7483 0.6517 -2.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9825 -0.2915 -4.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8587 -4.4174 0.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9530 -3.5274 1.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3301 -4.0177 2.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9285 2.3083 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9190 0.8282 -0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1120 5.0636 0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7562 4.9249 -1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4516 4.6877 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 33 1 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
3 38 1 0 0 0 0
4 5 1 0 0 0 0
4 15 1 0 0 0 0
4 26 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 27 1 0 0 0 0
6 29 1 0 0 0 0
7 28 2 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 30 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
11 18 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 16 2 0 0 0 0
12 20 1 0 0 0 0
13 23 2 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
15 22 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
19 25 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 24 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-methyl-6-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-1,3,4,5-tetrahydro-1,5-benzodiazepin-2-one
4.2 InChl
InChI=1S/C22H22N6O/c1-13-9-20(29)25-18-6-4-5-16(22(18)24-13)14-7-8-19-17(10-14)21(26-28(19)3)15-11-23-27(2)12-15/h4-8,10-13,24H,9H2,1-3H3,(H,25,29)/t13-/m1/s1
4.3 InChlKey
BFTKDWYIRJGJCA-CYBMUJFWSA-N
4.4 Canonical SMILES
CC1CC(=O)NC2=CC=CC(=C2N1)C3=CC4=C(C=C3)N(N=C4C5=CN(N=C5)C)C
4.5 lsomeric SMILES
C[C@@H]1CC(=O)NC2=CC=CC(=C2N1)C3=CC4=C(C=C3)N(N=C4C5=CN(N=C5)C)C
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
