3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
-1.2794 4.3411 -0.5719 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1892 0.9235 2.5880 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3161 1.3877 -0.5783 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5190 1.7145 1.2667 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1738 0.6787 -0.0391 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7756 -0.8702 -0.5983 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7850 3.3982 -0.7632 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1764 -4.2585 1.8543 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6183 1.9886 0.2127 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1028 1.9981 -0.0311 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7439 2.3685 1.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5204 1.7253 2.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0749 -1.3660 -0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9444 -2.6334 -1.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9691 -1.6067 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5547 3.3534 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5060 -3.8465 -1.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5288 -2.8214 1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7793 1.3109 1.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4172 -4.0722 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4981 0.4824 -0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7392 1.3707 0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7632 2.3929 -0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7758 0.4199 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8620 2.4751 -1.4766 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8334 0.4902 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8833 1.5258 -1.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8880 -0.4994 -0.4816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6074 -1.8029 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1856 -0.1498 -0.8555 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6245 -2.7568 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2026 -1.1037 -0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9221 -2.4071 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3258 -4.1510 0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1539 2.7057 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7968 1.2486 -0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6756 2.0380 2.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6775 3.4582 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1509 2.2700 3.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7147 0.6866 2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5434 -0.5883 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5948 -0.1376 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2318 -2.4711 -2.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9149 -2.8534 -2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0000 -1.7674 -0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9846 -0.7214 0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4725 -3.7165 -0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5149 -4.7387 -1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2468 -2.9984 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5614 -2.6172 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4155 -4.3630 -0.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0350 -4.9047 0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0466 -1.5389 -0.3705 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0860 4.2359 -1.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7578 -0.3471 1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9158 3.2680 -2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6766 1.6191 -2.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6007 -2.1158 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4579 0.8594 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2147 -0.8301 -1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7256 -3.1385 -0.3835 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4108 -4.5055 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1234 -4.8313 0.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9834 -5.2292 2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3596 -3.7270 2.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 19 2 0 0 0 0
3 21 2 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
5 42 1 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
6 53 1 0 0 0 0
7 16 1 0 0 0 0
7 23 1 0 0 0 0
7 54 1 0 0 0 0
8 34 1 0 0 0 0
8 64 1 0 0 0 0
8 65 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
10 16 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 18 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
17 20 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 20 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 22 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
24 55 1 0 0 0 0
25 27 2 0 0 0 0
25 56 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
29 58 1 0 0 0 0
30 32 1 0 0 0 0
30 59 1 0 0 0 0
31 33 1 0 0 0 0
31 34 1 0 0 0 0
32 33 2 0 0 0 0
32 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
4. 国际命名与标识
4.1 IUPAC Name
1-[(6aS,7S)-2-[3-(aminomethyl)phenyl]-6,11-dioxo-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-7-yl]-3-cyclohexylurea
4.2 InChl
InChI=1S/C26H31N5O3/c27-15-16-5-4-6-17(13-16)18-9-10-21-20(14-18)25(33)31-12-11-22(23(31)24(32)29-21)30-26(34)28-19-7-2-1-3-8-19/h4-6,9-10,13-14,19,22-23H,1-3,7-8,11-12,15,27H2,(H,29,32)(H2,28,30,34)/t22-,23-/m0/s1
4.3 InChlKey
VYXGZFMVQWTIIU-GOTSBHOMSA-N
4.4 Canonical SMILES
C1CCC(CC1)NC(=O)N[C@H]2CCN3[C@@H]2C(=O)NC4=C(C3=O)C=C(C=C4)C5=CC=CC(=C5)CN
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
