3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
4.6139 0.3100 -0.8133 P 0 0 0 0 0 0 0 0 0 0 0 0
4.5896 0.5691 0.7948 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8232 -0.7772 -0.9090 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9378 1.5705 -1.5748 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8190 -1.3215 0.9914 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5022 -3.1085 1.6400 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8678 4.3750 -0.5388 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.6687 2.7934 -2.0481 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7469 -1.9377 -2.4922 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5425 -0.6297 0.7628 N 0 0 3 0 0 0 0 0 0 0 0 0
-0.4233 3.2617 -0.9101 N 0 3 0 0 0 0 0 0 0 0 0 0
6.8898 -0.1533 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8194 0.9378 1.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0658 -0.4229 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1703 -0.6156 -1.1275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2161 -0.7977 0.0587 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4491 -1.4501 1.9068 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2245 0.3152 1.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8840 -1.1699 -2.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0690 -1.7696 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6743 0.5374 0.4772 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8702 -2.2702 -1.4726 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7554 -1.0221 -3.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2366 -2.1674 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8869 1.2686 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9637 1.0310 1.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2490 -3.1927 -1.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3824 2.5093 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4592 2.2714 2.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6685 3.0106 1.2547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7279 -1.5807 2.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8558 -0.5633 2.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2062 0.3544 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5213 -1.6011 0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1871 1.4962 -0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3640 -2.5071 -0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6657 -1.6737 1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3119 1.4122 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9532 2.6165 0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3386 -3.4732 -0.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6402 -2.6400 1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4766 -3.5397 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2209 2.4699 -1.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8624 3.6740 0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9963 3.6007 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6234 1.0937 2.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1422 1.8978 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7670 -1.2464 -0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4602 0.4592 -0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8015 -1.2504 0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1965 -2.2410 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3225 -1.2871 2.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4979 -1.8275 1.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5696 1.2380 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1308 0.5128 2.8702 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0052 -0.4420 1.6625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5742 -2.3324 -3.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6432 -0.4083 -3.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1874 -0.5595 -4.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0974 -2.0063 -3.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6687 0.8681 -1.3918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5595 0.4599 2.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8604 -2.7276 -2.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9136 -3.4429 -1.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1560 -4.1319 -2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6780 2.6589 3.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2909 3.9720 1.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1925 -1.4987 3.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1231 -2.5989 1.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4334 0.4381 2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5384 -0.7353 2.8715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1984 0.7521 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1489 -0.1107 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4792 -2.4778 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8163 -0.9744 2.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4966 0.5372 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0742 2.6850 1.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2102 -4.1752 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5276 -2.6903 1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2355 -4.2919 -0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1036 2.4129 -1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6873 4.5546 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7040 4.4243 -0.3604 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 2 0 0 0 0
1 15 1 0 0 0 0
2 13 1 0 0 0 0
3 14 1 0 0 0 0
5 24 1 0 0 0 0
5 31 1 0 0 0 0
6 24 2 0 0 0 0
7 11 1 0 0 0 0
8 11 2 0 0 0 0
9 19 1 0 0 0 0
9 22 1 0 0 0 0
9 57 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 16 1 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
16 21 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 23 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 25 2 0 0 0 0
21 26 1 0 0 0 0
22 27 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
25 28 1 0 0 0 0
25 61 1 0 0 0 0
26 29 2 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
31 32 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 35 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
34 36 2 0 0 0 0
34 37 1 0 0 0 0
35 38 2 0 0 0 0
35 39 1 0 0 0 0
36 40 1 0 0 0 0
36 74 1 0 0 0 0
37 41 2 0 0 0 0
37 75 1 0 0 0 0
38 43 1 0 0 0 0
38 76 1 0 0 0 0
39 44 2 0 0 0 0
39 77 1 0 0 0 0
40 42 2 0 0 0 0
40 78 1 0 0 0 0
41 42 1 0 0 0 0
41 79 1 0 0 0 0
42 80 1 0 0 0 0
43 45 2 0 0 0 0
43 81 1 0 0 0 0
44 45 1 0 0 0 0
44 82 1 0 0 0 0
45 83 1 0 0 0 0
M CHG 2 7 -1 11 1
4. 国际命名与标识
4.1 IUPAC Name
2-(N-benzylanilino)ethyl 5-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
4.2 InChl
InChI=1S/C34H38N3O7P/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45/h5-17,20,31,35H,18-19,21-23H2,1-4H3
4.3 InChlKey
NSVFSAJIGAJDMR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(C(=C(N1)C)P2(=O)OCC(CO2)(C)C)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OCCN(CC4=CC=CC=C4)C5=CC=CC=C5
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
