3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
2.2743 1.9007 1.7174 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9928 1.4767 -2.3255 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0083 0.3895 0.9659 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8283 0.8686 -1.0200 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9014 -0.4218 -0.9072 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0062 1.7449 1.6799 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0165 -1.1801 -0.4139 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3109 0.2728 0.2194 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6876 0.3435 -0.7493 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6767 -0.4152 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0640 0.6576 -2.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7999 1.4822 -1.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2578 1.3885 1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5315 1.0733 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4892 0.8653 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2494 1.2936 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9781 -0.3367 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7663 0.4001 -0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3166 1.3078 2.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8005 0.3743 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5795 0.8409 1.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2534 -1.2876 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1090 -0.1125 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4558 -1.4564 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4084 -1.5918 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1369 -2.3476 1.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0359 0.7869 -0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7244 -1.8990 -0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4727 -2.4334 0.7803 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3044 0.3444 -0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6487 -0.9985 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1196 -3.3312 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6056 -0.5041 0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9507 1.2846 -0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0914 -0.6005 1.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5210 -1.4075 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8262 -0.2738 -2.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7768 1.2046 -2.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0464 2.4654 -1.5091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3396 1.6632 -2.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9476 -1.1055 -1.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0412 2.3205 2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9600 0.0727 -1.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1656 1.6564 3.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3774 0.8451 2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8678 -1.7966 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4480 -0.3218 0.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3575 -1.6402 -0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2609 -2.5478 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4968 -0.8148 -1.3892 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3258 -2.1074 2.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0650 -2.4209 1.9879 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9214 -3.3331 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7861 1.8376 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6637 -2.5746 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5353 -3.4055 0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4301 -2.1276 0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0240 1.0453 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6409 -1.3264 -0.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9253 -3.6854 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1907 -3.4748 -0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5797 -3.9578 -0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 17 2 0 0 0 0
4 8 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
5 41 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
6 42 1 0 0 0 0
7 17 1 0 0 0 0
7 22 1 0 0 0 0
7 46 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
10 35 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
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
18 20 2 0 0 0 0
18 43 1 0 0 0 0
19 21 2 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
21 45 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 27 2 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
27 30 1 0 0 0 0
27 54 1 0 0 0 0
28 31 1 0 0 0 0
28 32 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 31 2 0 0 0 0
30 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(6aS,8S)-2-(2,3-dimethylphenyl)-6,12-dioxo-5,6a,7,8,9,10-hexahydropyrido[2,1-c][1,4]benzodiazepin-8-yl]-3-propan-2-ylurea
4.2 InChl
InChI=1S/C25H30N4O3/c1-14(2)26-25(32)27-18-10-11-29-22(13-18)23(30)28-21-9-8-17(12-20(21)24(29)31)19-7-5-6-15(3)16(19)4/h5-9,12,14,18,22H,10-11,13H2,1-4H3,(H,28,30)(H2,26,27,32)/t18-,22-/m0/s1
4.3 InChlKey
HNAGDSZWRNRAOQ-AVRDEDQJSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C2=CC3=C(C=C2)NC(=O)[C@@H]4C[C@H](CCN4C3=O)NC(=O)NC(C)C)C
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
