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
-2.3870 1.1466 -1.2455 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5342 -0.9939 -1.2975 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0622 3.1052 2.2315 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0509 -3.3265 2.0643 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0186 3.3176 0.4288 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1149 -3.3422 0.1331 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3866 2.0703 -1.1667 N 0 0 2 0 0 0 0 0 0 0 0 0
-5.8964 -2.4443 -0.2818 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.9334 -1.3004 -1.2180 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0618 1.4508 -0.9096 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2821 -1.9916 -1.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1857 -0.1153 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2723 0.1592 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9545 -2.3445 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0425 2.4678 0.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2911 -0.1632 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2963 -1.2971 0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3014 1.2551 0.9804 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3258 0.1116 0.8271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0628 2.4082 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3833 1.0441 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4855 -0.9960 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4856 -2.0380 -0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6000 2.1220 -0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3439 3.1663 -2.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5532 0.9159 1.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5518 -1.0561 1.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0363 -3.3222 -0.5367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6925 2.1336 0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7664 -2.1731 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7573 2.0565 1.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7775 -2.1922 1.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6741 -1.8771 0.3693 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9006 -1.9422 -2.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0614 2.1954 -1.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7497 1.8141 0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 -1.4241 -1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1189 1.5471 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6822 -1.5629 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4546 -1.6332 -2.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2854 1.9044 -1.9432 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5993 1.5196 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4284 3.1392 3.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3461 -3.5145 3.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5477 -0.9279 -2.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6673 1.1643 -1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0915 -2.8451 -2.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9500 -1.3091 -2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1870 -2.5015 0.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1077 -3.3199 -1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4507 3.2153 0.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0085 2.9460 -0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4692 -1.6502 1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2377 -0.8731 0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3191 1.5809 2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2989 0.8630 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2066 3.4449 -0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2601 2.4126 0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8330 2.8588 -3.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3622 3.4479 -2.4202 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8512 4.0631 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4113 0.8787 2.1163 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3674 -1.0885 2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7172 -4.2157 -1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4718 -3.6706 0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8213 -2.8246 -1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0980 -1.9580 1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5005 -2.0882 -2.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6921 2.4597 -2.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1373 1.7637 1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2499 -1.3814 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8778 -1.5270 -3.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6717 1.9287 -2.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2000 1.2199 1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6312 3.3850 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7631 -3.3004 -0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7675 4.0350 4.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7067 2.2593 4.0977 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3405 3.1884 3.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6672 -4.4635 3.7281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5782 -2.7077 3.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2671 -3.5583 3.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 38 1 0 0 0 0
2 22 1 0 0 0 0
2 37 1 0 0 0 0
3 31 1 0 0 0 0
3 43 1 0 0 0 0
4 32 1 0 0 0 0
4 44 1 0 0 0 0
5 29 1 0 0 0 0
5 75 1 0 0 0 0
6 30 1 0 0 0 0
6 76 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 45 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
10 46 1 0 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
12 16 1 0 0 0 0
12 21 2 0 0 0 0
13 19 1 0 0 0 0
13 22 2 0 0 0 0
14 23 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 18 1 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 17 1 0 0 0 0
16 26 2 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 19 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 27 2 0 0 0 0
20 24 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 29 1 0 0 0 0
22 30 1 0 0 0 0
23 33 2 0 0 0 0
23 34 1 0 0 0 0
24 35 2 0 0 0 0
24 36 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 31 1 0 0 0 0
26 62 1 0 0 0 0
27 32 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 31 2 0 0 0 0
30 32 2 0 0 0 0
33 39 1 0 0 0 0
33 67 1 0 0 0 0
34 40 2 0 0 0 0
34 68 1 0 0 0 0
35 41 1 0 0 0 0
35 69 1 0 0 0 0
36 42 2 0 0 0 0
36 70 1 0 0 0 0
37 39 2 0 0 0 0
37 40 1 0 0 0 0
38 41 2 0 0 0 0
38 42 1 0 0 0 0
39 71 1 0 0 0 0
40 72 1 0 0 0 0
41 73 1 0 0 0 0
42 74 1 0 0 0 0
43 77 1 0 0 0 0
43 78 1 0 0 0 0
43 79 1 0 0 0 0
44 80 1 0 0 0 0
44 81 1 0 0 0 0
44 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(11R,26R)-5,20-dimethoxy-9,25-dimethyl-2,17-dioxa-9,25-diazaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-dodecaene-4,19-diol
4.2 InChl
InChI=1S/C36H38N2O6/c1-37-19-24-15-21-5-9-27(10-6-21)44-36-32-23(17-29(41-3)34(36)40)13-14-38(2)28(32)16-22-7-11-26(12-8-22)43-35-31(24)25(20-37)18-30(42-4)33(35)39/h5-12,17-18,24,28,39-40H,13-16,19-20H2,1-4H3/t24-,28+/m0/s1
4.3 InChlKey
FNCXKIGNARPWHD-RBJSKKJNSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC=C(O3)C=C7)CN(CC6=CC(=C5O)OC)C)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
