3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 74 0 1 0 0 0 0 0999 V2000
1.2270 -0.9535 2.8013 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3636 -3.1786 -2.7412 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5067 5.8027 -1.2088 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.3943 5.9765 -0.6371 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1532 -0.2896 -0.3342 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1864 0.8020 -2.0944 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4904 -0.0645 1.0749 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.4833 -2.7190 -0.7358 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4201 -0.5406 0.8502 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9204 0.2683 -0.2187 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4547 5.3115 -0.7316 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.2450 -0.6644 1.6124 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2723 -2.2148 1.4612 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7256 -2.1985 1.3907 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5246 -2.7822 2.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0082 -0.0228 0.9955 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7443 -0.6676 1.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2243 -2.7335 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7085 -2.5509 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0298 1.4842 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4868 1.2620 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3115 2.0481 0.6631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2675 -0.5496 1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8592 -2.6690 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4068 -2.9990 -2.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6272 1.8764 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3126 3.3879 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8511 -2.9461 -2.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4922 -0.0653 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6519 -1.1392 1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7022 -3.0948 -2.8424 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6199 3.2044 -0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4643 3.9641 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6901 0.8549 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8519 -0.2211 1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0962 0.3005 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3979 -0.2964 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4458 -0.9823 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2422 -0.4491 2.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4047 -2.6328 1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6344 -2.6070 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5528 -2.5169 3.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5298 -3.8782 2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0177 -0.2409 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6363 -0.2913 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8637 -0.4152 2.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4491 -2.2359 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9218 -3.7902 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8312 1.9607 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0312 1.7299 2.2807 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8231 -2.5325 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5604 1.3364 -0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3870 3.9551 0.3098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6014 0.4671 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5899 -0.9584 -1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7986 -2.0768 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5525 -1.3934 2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8032 -3.0194 -2.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6801 -3.2993 -3.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5417 3.6052 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5374 1.7989 -0.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7977 1.0942 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7695 -0.7397 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7592 0.6651 1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2762 -0.8370 -1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7056 0.7347 -1.2494 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5652 -0.4638 0.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1430 -2.0090 0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4116 -1.0053 -0.7052 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
2 25 2 0 0 0 0
3 11 1 0 0 0 0
4 11 2 0 0 0 0
5 36 1 0 0 0 0
5 37 1 0 0 0 0
6 36 2 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
7 21 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 25 1 0 0 0 0
9 23 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 20 1 0 0 0 0
16 23 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 24 2 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 22 2 0 0 0 0
21 26 1 0 0 0 0
22 27 1 0 0 0 0
24 28 1 0 0 0 0
24 51 1 0 0 0 0
25 31 1 0 0 0 0
26 32 2 0 0 0 0
26 52 1 0 0 0 0
27 33 2 0 0 0 0
27 53 1 0 0 0 0
28 31 2 0 0 0 0
28 58 1 0 0 0 0
29 34 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 35 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
31 59 1 0 0 0 0
32 33 1 0 0 0 0
32 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
35 64 1 0 0 0 0
37 38 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 1 0 0 0 0
M CHG 2 3 -1 11 1
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-[(2S,3R)-7-nitro-18-oxo-11,19-diazapentacyclo[11.7.1.02,11.05,10.014,19]henicosa-5(10),6,8,14,16-pentaene-3-carbonyl]piperazine-1-carboxylate
4.2 InChl
InChI=1S/C27H31N5O6/c1-2-38-27(35)29-10-8-28(9-11-29)26(34)21-14-17-13-20(32(36)37)6-7-23(17)31-15-18-12-19(25(21)31)16-30-22(18)4-3-5-24(30)33/h3-7,13,18-19,21,25H,2,8-12,14-16H2,1H3/t18?,19?,21-,25+/m1/s1
4.3 InChlKey
FMGDNNZIUNNASU-PLDDNXQDSA-N
4.4 Canonical SMILES
CCOC(=O)N1CCN(CC1)C(=O)[C@@H]2CC3=C(C=CC(=C3)[N+](=O)[O-])N4[C@H]2C5CC(C4)C6=CC=CC(=O)N6C5
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
