3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 68 0 0 0 0 0 0 0999 V2000
-0.0296 1.5481 0.0726 P 0 0 0 0 0 0 0 0 0 0 0 0
1.1133 0.5771 0.7009 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0933 0.5727 -0.6742 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7281 2.2761 -1.1592 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6324 2.4983 1.0675 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4222 4.7518 0.1059 O 0 5 0 0 0 0 0 0 0 0 0 0
-6.3985 4.7777 -0.1034 O 0 5 0 0 0 0 0 0 0 0 0 0
7.0659 3.6625 1.8998 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0403 3.6986 -1.9041 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3683 3.7505 0.8605 N 0 3 0 0 0 0 0 0 0 0 0 0
-6.3471 3.7787 -0.8611 N 0 3 0 0 0 0 0 0 0 0 0 0
0.6762 -1.5801 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6877 -1.5833 0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5492 -0.5104 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5584 -0.5137 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1345 -2.6059 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1519 -2.6106 1.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8662 -0.4917 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8768 -0.4891 0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4808 -2.5744 -1.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5010 -2.5776 1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3312 -1.5296 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3476 -1.5292 1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3186 -3.6611 -1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3397 -3.6685 1.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7653 0.5950 -0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7672 0.6036 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9646 -3.5830 -2.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9905 -3.5883 2.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8131 -4.6527 -2.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8406 -4.6621 2.5082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1381 -4.6174 -2.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1676 -4.6255 2.9098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8413 1.7142 -0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8408 1.7209 0.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5490 0.5172 1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5466 0.5352 -1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7052 2.7603 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6969 2.7733 0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4129 1.5633 1.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4025 1.5875 -1.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4909 2.6850 0.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4777 2.7067 -0.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3625 -1.5170 -1.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3805 -1.5154 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7315 -3.7249 -1.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7114 -3.7328 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9969 -3.5675 -2.8343 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0246 -3.5723 2.8191 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1585 -5.4489 -2.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1894 -5.4608 2.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5269 -5.3867 -3.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5612 -5.3964 3.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2505 1.7815 -1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2454 1.7850 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4987 -0.3500 1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4986 -0.3300 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7424 3.6167 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7305 3.6285 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0092 1.4702 2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9952 1.5012 -2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2617 3.0786 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
2 14 1 0 0 0 0
3 15 1 0 0 0 0
4 62 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
8 10 2 0 0 0 0
9 11 2 0 0 0 0
10 42 1 0 0 0 0
11 43 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 24 2 0 0 0 0
17 21 1 0 0 0 0
17 25 2 0 0 0 0
18 22 2 0 0 0 0
18 26 1 0 0 0 0
19 23 2 0 0 0 0
19 27 1 0 0 0 0
20 22 1 0 0 0 0
20 28 2 0 0 0 0
21 23 1 0 0 0 0
21 29 2 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 30 1 0 0 0 0
24 46 1 0 0 0 0
25 31 1 0 0 0 0
25 47 1 0 0 0 0
26 34 2 0 0 0 0
26 36 1 0 0 0 0
27 35 2 0 0 0 0
27 37 1 0 0 0 0
28 32 1 0 0 0 0
28 48 1 0 0 0 0
29 33 1 0 0 0 0
29 49 1 0 0 0 0
30 32 2 0 0 0 0
30 50 1 0 0 0 0
31 33 2 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
34 38 1 0 0 0 0
34 54 1 0 0 0 0
35 39 1 0 0 0 0
35 55 1 0 0 0 0
36 40 2 0 0 0 0
36 56 1 0 0 0 0
37 41 2 0 0 0 0
37 57 1 0 0 0 0
38 42 2 0 0 0 0
38 58 1 0 0 0 0
39 43 2 0 0 0 0
39 59 1 0 0 0 0
40 42 1 0 0 0 0
40 60 1 0 0 0 0
41 43 1 0 0 0 0
41 61 1 0 0 0 0
M CHG 4 6 -1 7 -1 10 1 11 1
4. 国际命名与标识
4.1 IUPAC Name
13-hydroxy-10,16-bis(4-nitrophenyl)-12,14-dioxa-13λ5-phosphapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 13-oxide
4.2 InChl
InChI=1S/C32H19N2O8P/c35-33(36)23-13-9-19(10-14-23)27-17-21-5-1-3-7-25(21)29-30-26-8-4-2-6-22(26)18-28(20-11-15-24(16-12-20)34(37)38)32(30)42-43(39,40)41-31(27)29/h1-18H,(H,39,40)
4.3 InChlKey
ZAVIDRFWCFHRJK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=C(C3=C2C4=C(C(=CC5=CC=CC=C54)C6=CC=C(C=C6)[N+](=O)[O-])OP(=O)(O3)O)C7=CC=C(C=C7)[N+](=O)[O-]
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
