3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
1.2530 -2.7715 1.5153 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8545 -1.6665 0.0468 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.0934 -1.4841 -2.0088 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7680 1.3333 -0.9624 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3579 1.2283 1.6695 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9264 -1.4421 -0.7664 N 0 3 0 0 0 0 0 0 0 0 0 0
4.0387 -1.6199 -0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2715 -0.5195 -1.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0314 -2.6678 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0887 0.0691 -0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4461 -0.6441 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8749 -2.0683 0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2719 -0.1696 1.2708 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8212 -1.0383 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0489 -2.2768 -1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1107 -0.5088 0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9244 2.3383 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2991 2.3034 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1558 -0.7625 1.6122 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3199 -0.5623 -0.6458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7369 3.4780 -1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4643 3.4215 1.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0318 4.5642 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6305 4.5385 0.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4220 -1.0726 1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5861 -0.8724 -1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6372 -1.1275 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8925 -0.9047 -2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9818 0.2812 -1.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5260 -3.4032 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6029 -3.2091 -0.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3516 -0.7035 2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5460 -0.2876 0.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1688 -0.5572 1.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3780 -1.8244 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7786 -1.5461 -1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6016 -3.0809 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5470 -2.7113 -2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2396 1.5926 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0674 1.4229 2.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0011 -0.7206 2.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5325 -0.3657 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2099 3.5270 -2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9561 3.4172 2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1533 5.4254 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2293 5.3780 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2168 -1.2647 1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7171 -0.9047 -2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 6 1 0 0 0 0
3 6 2 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
4 39 1 0 0 0 0
5 13 1 0 0 0 0
5 18 1 0 0 0 0
5 40 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
19 25 1 0 0 0 0
19 41 1 0 0 0 0
20 26 2 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
23 24 2 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 27 2 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
26 48 1 0 0 0 0
M CHG 2 2 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
4.2 InChl
InChI=1S/C21H21N3O3/c1-21(2)11-17-19(18(25)12-21)20(13-7-9-14(10-8-13)24(26)27)23-16-6-4-3-5-15(16)22-17/h3-10,20,22-23H,11-12H2,1-2H3
4.3 InChlKey
UGGUUWQHYLAINX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CC2=C(C(NC3=CC=CC=C3N2)C4=CC=C(C=C4)[N+](=O)[O-])C(=O)C1)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
