3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
7.1436 -0.1264 0.4922 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4757 -1.6323 -0.7451 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.3162 -2.8030 0.7053 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8798 1.4332 0.2757 N 0 0 1 0 0 0 0 0 0 0 0 0
4.8655 -0.1992 -0.0053 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2706 1.7874 -0.0323 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0435 0.0128 1.2864 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4520 -1.8046 -0.0413 N 0 3 0 0 0 0 0 0 0 0 0 0
3.3515 1.9424 -0.4383 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5095 -0.2021 -0.4282 C 0 0 3 0 0 0 0 0 0 0 0 0
2.8460 0.9197 -1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1498 2.1954 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0519 -0.0350 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6685 1.3037 0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7459 -1.0107 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1382 1.6504 1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8568 -2.3336 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1338 -0.7576 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4824 1.1245 0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1457 -2.9535 -0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2313 -2.2362 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4167 1.0545 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2509 -0.0479 0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9563 3.0379 -0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5497 1.2552 -0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2656 -1.0178 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4122 -0.8371 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5497 0.2800 -0.9188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6019 2.8887 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7338 0.0529 0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6044 0.6495 -2.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9805 1.2742 -1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4799 1.9906 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9106 3.2656 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3861 -0.3253 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8200 -0.6714 0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5338 1.7794 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7478 1.5163 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2358 2.7197 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1506 1.1673 2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0025 -2.9569 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2139 -4.0264 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2023 -2.7018 0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7564 3.7917 0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0796 2.8867 -1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7945 3.3700 -1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6646 2.1184 -1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1323 -1.8757 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4365 0.4298 -1.5314 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
3 8 2 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 16 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
6 22 1 0 0 0 0
6 24 1 0 0 0 0
7 19 2 0 0 0 0
7 23 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
16 19 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
18 21 1 0 0 0 0
20 21 2 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 28 2 0 0 0 0
25 47 1 0 0 0 0
26 27 2 0 0 0 0
26 48 1 0 0 0 0
27 28 1 0 0 0 0
28 49 1 0 0 0 0
M CHG 2 2 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
(1S,9S)-11-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
4.2 InChl
InChI=1S/C20H21N5O3/c1-22-18-6-5-15(25(27)28)8-16(18)21-19(22)12-23-9-13-7-14(11-23)17-3-2-4-20(26)24(17)10-13/h2-6,8,13-14H,7,9-12H2,1H3/t13-,14-/m0/s1
4.3 InChlKey
QLMZYVWBSKTLMJ-KBPBESRZSA-N
4.4 Canonical SMILES
CN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CN3C[C@@H]4C[C@@H](C3)C5=CC=CC(=O)N5C4
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
