3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
89 95 0 1 0 0 0 0 0999 V2000
-1.4062 0.4696 -1.1414 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4429 0.5617 1.6095 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5481 2.4627 3.2824 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1425 0.0029 -1.4614 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8494 1.4987 -1.8324 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4434 -1.3960 -0.2672 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0705 -4.0060 -0.0730 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1431 -3.3229 0.9138 N 0 0 2 0 0 0 0 0 0 0 0 0
1.8664 4.3070 -1.5346 N 0 0 1 0 0 0 0 0 0 0 0 0
-1.0675 -2.1870 -0.0367 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5253 4.2762 -0.0902 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4240 -1.5901 -0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3951 3.3192 0.2971 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1196 2.3887 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3711 2.4402 -2.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7823 3.8658 -2.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1719 -4.2930 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6040 -2.3367 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5751 -3.6949 0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2883 -2.5987 -1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8180 3.9545 0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5335 -0.2848 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0611 1.4287 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1209 3.3432 1.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2935 -2.8759 2.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8451 -1.7836 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3536 5.6235 -1.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1485 -2.9732 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5406 1.4522 1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7698 0.2498 -1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3461 2.5473 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0841 2.4197 2.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9256 -0.5020 -1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1098 -1.9703 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5280 -4.3160 -0.9121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0344 1.5360 1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1013 2.2211 -0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4267 -2.3057 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0931 -0.1017 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4131 0.2154 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4751 0.9008 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8448 -4.6517 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7918 -3.6505 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6730 1.0920 2.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8323 1.7049 4.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8551 0.7221 -0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3790 -4.1634 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4793 -1.4000 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1716 5.2756 0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2100 1.7443 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4226 2.1325 -2.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1209 3.8645 -3.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0786 4.5451 -2.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1786 -5.1397 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9053 -4.7336 -0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9994 -3.5976 1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2155 -4.3864 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2759 -1.7729 -2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7903 -3.4183 -1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6294 4.1129 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6174 4.6654 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2458 4.0758 2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2046 -2.2929 2.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4372 -2.2593 2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3044 -3.7344 2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7556 -2.3593 -0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5780 6.3932 -1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6936 5.5943 -2.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2164 5.9372 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8051 -0.9327 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7995 -5.1089 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4695 1.7659 2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3798 2.9897 -1.3266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1489 -0.5572 1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0351 0.6589 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7765 1.6793 -2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1247 -5.6986 -0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9260 2.0556 1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6448 1.1776 3.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4679 0.3820 1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1905 2.0813 4.3561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8162 0.6439 3.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3416 1.8134 5.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2771 1.5863 -0.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0874 0.0679 0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7931 1.0788 -0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4367 -4.4263 1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7808 -4.9696 1.7465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2047 -3.2298 1.8543 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 23 1 0 0 0 0
2 29 1 0 0 0 0
2 44 1 0 0 0 0
3 32 1 0 0 0 0
3 45 1 0 0 0 0
4 33 1 0 0 0 0
4 46 1 0 0 0 0
5 30 1 0 0 0 0
5 76 1 0 0 0 0
6 38 1 0 0 0 0
6 39 1 0 0 0 0
7 43 1 0 0 0 0
7 47 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 48 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
11 49 1 0 0 0 0
12 18 1 0 0 0 0
12 22 2 0 0 0 0
13 14 1 0 0 0 0
13 24 2 0 0 0 0
14 15 1 0 0 0 0
14 23 2 0 0 0 0
15 16 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 19 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 19 1 0 0 0 0
18 26 2 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 28 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 31 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 30 1 0 0 0 0
23 29 1 0 0 0 0
24 32 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 33 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 34 2 0 0 0 0
28 35 1 0 0 0 0
29 32 2 0 0 0 0
30 33 2 0 0 0 0
31 36 2 0 0 0 0
31 37 1 0 0 0 0
34 38 1 0 0 0 0
34 70 1 0 0 0 0
35 42 2 0 0 0 0
35 71 1 0 0 0 0
36 40 1 0 0 0 0
36 72 1 0 0 0 0
37 41 2 0 0 0 0
37 73 1 0 0 0 0
38 43 2 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 74 1 0 0 0 0
41 75 1 0 0 0 0
42 43 1 0 0 0 0
42 77 1 0 0 0 0
44 78 1 0 0 0 0
44 79 1 0 0 0 0
44 80 1 0 0 0 0
45 81 1 0 0 0 0
45 82 1 0 0 0 0
45 83 1 0 0 0 0
46 84 1 0 0 0 0
46 85 1 0 0 0 0
46 86 1 0 0 0 0
47 87 1 0 0 0 0
47 88 1 0 0 0 0
47 89 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10,11,16,27-tetramethoxy-4,21-dimethyl-13,29-dioxa-4,21-diazaheptacyclo[28.2.2.114,18.124,28.03,8.07,12.022,36]hexatriaconta-1(32),7(12),8,10,14(36),15,17,24(35),25,27,30,33-dodecaen-15-ol
4.2 InChl
InChI=1S/C38H42N2O7/c1-39-16-14-26-27-21-33(44-5)37(45-6)36(26)47-38-34-24(20-32(43-4)35(38)41)13-15-40(2)29(34)18-23-9-12-30(42-3)31(19-23)46-25-10-7-22(8-11-25)17-28(27)39/h7-12,19-21,28-29,41H,13-18H2,1-6H3
4.3 InChlKey
NVIHKJYGMWNYEP-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C4)OC)OC5=CC=C(CC6C7=CC(=C(C(=C7CCN6C)O3)OC)OC)C=C5)O)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
