3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 88 0 1 0 0 0 0 0999 V2000
-1.2864 2.8481 0.4117 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9087 3.1686 -2.3095 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4222 0.1167 4.1662 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0500 2.2415 3.0962 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4205 -3.0979 -1.4611 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6861 -4.5561 -1.2149 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7160 -0.4254 -1.5633 N 0 0 2 0 0 0 0 0 0 0 0 0
4.7897 1.4592 0.2430 N 0 0 1 0 0 0 0 0 0 0 0 0
-4.5304 -0.8909 -0.1640 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4880 1.5777 0.9533 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5882 -0.0331 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2956 1.9576 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8979 1.0631 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5802 1.0255 -1.7038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1744 1.4496 -1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8924 2.3293 -0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4481 2.1441 -1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8015 1.9723 -1.9374 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0767 -2.3844 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2097 0.2706 1.7547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9756 1.7698 0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0355 2.1936 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4174 -0.3291 2.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0057 -0.8537 -2.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0599 2.5462 -0.1432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3459 2.4982 -2.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9223 1.7058 1.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6231 -2.6224 -0.5158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3168 -1.0155 0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8268 1.4691 2.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0993 2.7127 -1.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5474 0.4191 2.8436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2775 -1.4351 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7314 -3.0816 0.4654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1381 -2.3828 -1.8083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4706 -1.8076 1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3878 -2.6356 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1006 -2.9516 -1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3784 -3.2579 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7827 -2.5432 -2.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5888 -2.9893 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5513 -3.4010 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9989 4.5803 -2.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4118 -0.8247 4.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5069 -0.8309 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5644 2.4062 1.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3372 1.5525 -1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7258 1.3196 -2.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1276 2.5379 -1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4258 0.9900 -1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8631 2.1855 -1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8232 3.3875 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9108 0.9363 -2.2811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9017 2.6270 -2.8113 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6945 -2.9915 -0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2732 -2.8072 0.8319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2201 0.2948 2.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9075 0.2145 2.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9428 2.1172 1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9723 -1.1484 2.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1131 -1.9421 -2.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8504 -0.4162 -1.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0880 -0.5583 -3.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4720 2.6442 -3.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9198 1.0183 1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9227 2.7313 1.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8699 1.5376 0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3840 -0.8243 0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0835 -3.2977 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8067 -2.0604 -2.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2914 -1.5059 1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2851 -3.6241 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4226 -2.3381 -3.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4977 -3.5784 0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8129 3.0519 2.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8736 4.7864 -3.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1079 4.9571 -3.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1256 5.0902 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4285 -0.9514 5.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4230 -0.4592 4.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6089 -1.7938 4.0532 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5556 -4.9474 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 25 1 0 0 0 0
2 31 1 0 0 0 0
2 43 1 0 0 0 0
3 32 1 0 0 0 0
3 44 1 0 0 0 0
4 30 1 0 0 0 0
4 75 1 0 0 0 0
5 37 1 0 0 0 0
5 38 1 0 0 0 0
6 42 1 0 0 0 0
6 82 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 45 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 46 1 0 0 0 0
11 13 1 0 0 0 0
11 23 2 0 0 0 0
12 17 1 0 0 0 0
12 22 2 0 0 0 0
13 15 1 0 0 0 0
13 21 2 0 0 0 0
14 15 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 49 1 0 0 0 0
15 50 1 0 0 0 0
16 18 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 18 1 0 0 0 0
17 26 2 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 28 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 29 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 30 1 0 0 0 0
22 25 1 0 0 0 0
22 59 1 0 0 0 0
23 32 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 31 2 0 0 0 0
26 31 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 34 2 0 0 0 0
28 35 1 0 0 0 0
29 33 2 0 0 0 0
29 36 1 0 0 0 0
30 32 2 0 0 0 0
33 37 1 0 0 0 0
33 68 1 0 0 0 0
34 39 1 0 0 0 0
34 69 1 0 0 0 0
35 40 2 0 0 0 0
35 70 1 0 0 0 0
36 41 2 0 0 0 0
36 71 1 0 0 0 0
37 42 2 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 72 1 0 0 0 0
40 73 1 0 0 0 0
41 42 1 0 0 0 0
41 74 1 0 0 0 0
43 76 1 0 0 0 0
43 77 1 0 0 0 0
43 78 1 0 0 0 0
44 79 1 0 0 0 0
44 80 1 0 0 0 0
44 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(12S,25R)-5,31-dimethoxy-11,26-dimethyl-2,18-dioxa-11,26-diazaheptacyclo[23.6.2.214,17.119,23.03,8.07,12.029,33]hexatriaconta-1(31),3(8),4,6,14(36),15,17(35),19,21,23(34),29,32-dodecaene-4,20-diol
4.2 InChl
InChI=1S/C36H38N2O6/c1-37-13-11-23-18-32(41-3)33-19-26(23)28(37)16-22-7-10-30(39)31(17-22)43-24-8-5-21(6-9-24)15-29-27-20-34(42-4)35(40)36(44-33)25(27)12-14-38(29)2/h5-10,17-20,28-29,39-40H,11-16H2,1-4H3/t28-,29+/m1/s1
4.3 InChlKey
ZRNIZOULGIUTLR-WDYNHAJCSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC(=C(C=C4)O)OC5=CC=C(C[C@H]6C7=CC(=C(C(=C7CCN6C)O3)O)OC)C=C5)OC
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
