3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 80 0 0 0 0 0 0 0999 V2000
-5.5843 -2.3277 -0.2836 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5856 -2.3289 0.2735 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5855 2.3293 0.2766 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5858 2.3301 -0.2689 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7125 0.0006 -0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7124 0.0004 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4302 0.0008 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4302 0.0008 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7170 -1.2263 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7171 -1.2264 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7170 1.2280 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7172 1.2279 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8679 0.0008 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8679 0.0007 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5665 -1.2055 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5666 -1.2057 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5667 1.2070 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5667 1.2069 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4830 -2.4147 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4830 -2.4148 0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4830 2.4163 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4832 2.4162 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8745 -2.4108 -0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8744 -2.4109 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8746 2.4122 0.0191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8746 2.4122 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0456 -1.2387 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0459 -1.2393 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0460 1.2402 0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0461 1.2402 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1608 -0.0001 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1605 -0.0001 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8502 -0.0865 1.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8473 -0.0828 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8500 0.0848 -1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8523 0.0813 1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2450 -0.0882 1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2422 -0.0844 -1.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2449 0.0831 -1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2473 0.0798 1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1315 -0.1792 2.5103 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1260 -0.1719 -2.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1313 0.1785 -2.5137 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1363 0.1711 2.5102 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9424 -0.0033 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9421 -0.0030 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0147 -3.3951 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0147 -3.3952 0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0147 3.3967 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0149 3.3967 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3916 -3.3667 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3913 -3.3669 0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3916 3.3682 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3917 3.3681 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8046 -0.1550 2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7999 -0.1483 -2.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8046 0.1485 -2.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8088 0.1425 2.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8280 -0.2468 3.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5008 -1.0735 2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5119 0.7082 2.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5058 0.7160 -2.6748 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8208 -0.2368 -3.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4953 -1.0662 -2.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5001 1.0725 -2.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5122 -0.7092 -2.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8278 0.2473 -3.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5053 1.0652 2.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5174 -0.7169 2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8347 0.2374 3.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0285 -0.0046 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0282 -0.0042 -0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 2 0 0 0 0
2 28 2 0 0 0 0
3 29 2 0 0 0 0
4 30 2 0 0 0 0
5 27 1 0 0 0 0
5 29 1 0 0 0 0
5 31 1 0 0 0 0
6 28 1 0 0 0 0
6 30 1 0 0 0 0
6 32 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 21 2 0 0 0 0
12 22 2 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 23 1 0 0 0 0
15 27 1 0 0 0 0
16 24 1 0 0 0 0
16 28 1 0 0 0 0
17 25 2 0 0 0 0
17 29 1 0 0 0 0
18 26 2 0 0 0 0
18 30 1 0 0 0 0
19 23 2 0 0 0 0
19 47 1 0 0 0 0
20 24 2 0 0 0 0
20 48 1 0 0 0 0
21 25 1 0 0 0 0
21 49 1 0 0 0 0
22 26 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
31 33 2 0 0 0 0
31 35 1 0 0 0 0
32 34 2 0 0 0 0
32 36 1 0 0 0 0
33 37 1 0 0 0 0
33 41 1 0 0 0 0
34 38 1 0 0 0 0
34 42 1 0 0 0 0
35 39 2 0 0 0 0
35 43 1 0 0 0 0
36 40 2 0 0 0 0
36 44 1 0 0 0 0
37 45 2 0 0 0 0
37 55 1 0 0 0 0
38 46 2 0 0 0 0
38 56 1 0 0 0 0
39 45 1 0 0 0 0
39 57 1 0 0 0 0
40 46 1 0 0 0 0
40 58 1 0 0 0 0
41 59 1 0 0 0 0
41 60 1 0 0 0 0
41 61 1 0 0 0 0
42 62 1 0 0 0 0
42 63 1 0 0 0 0
42 64 1 0 0 0 0
43 65 1 0 0 0 0
43 66 1 0 0 0 0
43 67 1 0 0 0 0
44 68 1 0 0 0 0
44 69 1 0 0 0 0
44 70 1 0 0 0 0
45 71 1 0 0 0 0
46 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7,18-bis(2,6-dimethylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
4.2 InChl
InChI=1S/C40H26N2O4/c1-19-7-5-8-20(2)35(19)41-37(43)27-15-11-23-25-13-17-29-34-30(40(46)42(39(29)45)36-21(3)9-6-10-22(36)4)18-14-26(32(25)34)24-12-16-28(38(41)44)33(27)31(23)24/h5-18H,1-4H3
4.3 InChlKey
NJOMGKAERDOZHP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)N2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C6=C7C5=CC=C8C7=C(C=C6)C(=O)N(C8=O)C9=C(C=CC=C9C)C)C2=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
