3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
6.9890 -0.2500 -0.9935 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4412 -3.4185 0.8699 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5269 -0.1457 -0.0791 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1204 1.2483 0.4899 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5053 0.1572 -0.5127 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5941 -1.2715 -0.0644 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9245 -1.8245 0.4025 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6852 4.0639 0.4563 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1986 1.2788 -0.1335 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8431 2.1150 0.9885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6033 -1.1750 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8070 -0.6589 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1754 1.6095 1.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3116 -2.3712 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4696 1.8632 -1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6799 -2.0322 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0421 0.1016 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2080 -1.1676 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6122 -3.5951 -0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5353 -2.3932 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2257 -3.5915 0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7602 1.2620 -1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0801 2.0978 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9875 -1.0177 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9087 -2.4127 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8671 0.1052 -0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3332 3.2851 -0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1038 -1.1413 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8811 1.0138 -0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4246 -1.5205 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1898 0.6199 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4589 -0.6242 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4418 4.8238 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6445 4.9661 1.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1157 1.3650 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9581 3.1526 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1459 2.1586 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0215 0.7352 2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6448 2.3844 2.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9764 1.2656 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0817 2.8848 -1.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5363 1.8990 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4999 -2.7259 -0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9680 1.8025 0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6982 -0.2242 0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1415 -4.5371 -0.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7046 -4.5458 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4442 1.8826 -1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0292 0.8539 -1.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3824 1.4796 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8474 2.4388 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5768 2.8713 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0003 3.9021 -1.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0568 -0.5323 -0.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6805 1.9825 -1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6440 -2.4848 0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0125 1.2961 -0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4864 -0.9020 0.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1285 5.5238 -0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9413 5.3923 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1956 4.1489 -0.5065 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1537 5.5400 1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0820 5.6777 0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4577 4.4166 1.5794 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 25 2 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 13 1 0 0 0 0
4 17 1 0 0 0 0
4 44 1 0 0 0 0
5 22 1 0 0 0 0
5 24 1 0 0 0 0
5 26 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
6 54 1 0 0 0 0
7 24 2 0 0 0 0
7 28 1 0 0 0 0
8 27 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 35 1 0 0 0 0
10 13 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
18 20 2 0 0 0 0
18 45 1 0 0 0 0
19 21 2 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 25 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 27 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 30 2 0 0 0 0
29 31 1 0 0 0 0
29 55 1 0 0 0 0
30 32 1 0 0 0 0
30 56 1 0 0 0 0
31 32 2 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R)-N-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-5-methyl-1-oxo-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indole-8-carboxamide
4.2 InChl
InChI=1S/C26H30N6O2/c1-17-11-12-27-25(34)23-15-18-9-10-19(16-22(18)32(17)23)24(33)29-26-28-20-7-4-5-8-21(20)31(26)14-6-13-30(2)3/h4-5,7-10,15-17H,6,11-14H2,1-3H3,(H,27,34)(H,28,29,33)/t17-/m1/s1
4.3 InChlKey
ZHMXXVNQAFCXKK-QGZVFWFLSA-N
4.4 Canonical SMILES
CC1CCNC(=O)C2=CC3=C(N12)C=C(C=C3)C(=O)NC4=NC5=CC=CC=C5N4CCCN(C)C
4.5 lsomeric SMILES
C[C@@H]1CCNC(=O)C2=CC3=C(N12)C=C(C=C3)C(=O)NC4=NC5=CC=CC=C5N4CCCN(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
