3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 83 0 1 0 0 0 0 0999 V2000
-1.5837 0.4593 0.0593 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6719 3.0300 -0.4835 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3375 3.3266 -0.8560 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9153 -3.3961 0.2498 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4529 -3.4144 -0.7415 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2933 -2.7580 0.9799 N 0 0 2 0 0 0 0 0 0 0 0 0
3.6481 3.7354 0.5752 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.2721 -1.8429 0.4135 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9736 2.4194 0.3335 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8052 -0.4574 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4423 2.5615 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1919 -0.2607 -0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5255 -2.7517 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1801 -1.3762 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8682 3.8257 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1701 4.7504 -0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7118 5.0673 -0.0927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5996 -2.5398 -0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9405 0.6475 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3549 1.4028 1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5835 1.4439 0.1698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7975 1.5848 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4600 1.9124 -0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3372 2.8383 -0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5143 3.9576 -0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6891 1.0134 -0.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5411 -2.5088 2.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1093 3.6552 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8272 2.0965 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1303 -2.8179 -0.5845 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9345 0.1054 0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7153 -3.6405 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1666 -2.2617 -1.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1791 -1.0718 0.9471 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2255 0.0577 0.3823 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6652 -2.2409 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6398 -3.8461 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1898 -2.4744 -1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5884 -3.2287 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7355 -1.1265 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9539 -2.2776 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2380 -3.5990 -2.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5164 -1.6845 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3229 2.0417 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2430 -3.4770 0.5892 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3042 -3.1085 -0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7263 -1.1669 1.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9127 -1.3891 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3023 4.4120 -1.4124 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7372 5.6834 -0.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3492 5.7623 -0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6141 5.5653 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7364 -1.9461 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0614 -3.5121 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4948 1.1895 2.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0948 1.8177 2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9787 0.4468 0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9453 4.9396 -0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7610 1.1540 -0.5656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8978 -1.4942 2.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6239 -2.6681 2.9778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2789 -3.2181 2.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5614 4.6465 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4205 3.2639 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5523 3.0415 1.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1955 -1.0684 1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4493 -4.1057 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4638 -1.6419 -2.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8538 0.9421 0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3036 3.2577 -0.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9454 -4.4566 1.5722 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9227 -2.0222 -1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7407 -1.1354 -0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6993 -4.5454 -2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7049 -2.7897 -2.7102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1680 -3.6474 -2.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 22 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 29 1 0 0 0 0
3 70 1 0 0 0 0
4 36 1 0 0 0 0
4 39 1 0 0 0 0
5 41 1 0 0 0 0
5 42 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 43 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 44 1 0 0 0 0
10 12 1 0 0 0 0
10 19 2 0 0 0 0
11 15 1 0 0 0 0
11 21 2 0 0 0 0
12 14 1 0 0 0 0
12 26 2 0 0 0 0
13 14 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 17 1 0 0 0 0
15 25 2 0 0 0 0
16 17 1 0 0 0 0
16 49 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
18 30 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 23 1 0 0 0 0
20 31 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 22 1 0 0 0 0
21 57 1 0 0 0 0
22 24 2 0 0 0 0
23 29 2 0 0 0 0
24 25 1 0 0 0 0
25 58 1 0 0 0 0
26 29 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 34 2 0 0 0 0
31 35 1 0 0 0 0
32 37 1 0 0 0 0
32 67 1 0 0 0 0
33 38 2 0 0 0 0
33 68 1 0 0 0 0
34 36 1 0 0 0 0
34 66 1 0 0 0 0
35 40 2 0 0 0 0
35 69 1 0 0 0 0
36 41 2 0 0 0 0
37 39 2 0 0 0 0
37 71 1 0 0 0 0
38 39 1 0 0 0 0
38 72 1 0 0 0 0
40 41 1 0 0 0 0
40 73 1 0 0 0 0
42 74 1 0 0 0 0
42 75 1 0 0 0 0
42 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,21S)-13-methoxy-7,22-dimethyl-15,29,31-trioxa-7,22-diazaoctacyclo[19.9.3.216,19.14,30.110,14.03,8.025,33.028,32]heptatriaconta-1(30),2,4(34),10(37),11,13,16,18,25,27,32,35-dodecaen-27-ol
4.2 InChl
InChI=1S/C35H34N2O5/c1-36-12-10-22-18-31-32-19-25(22)26(36)15-21-6-9-29(39-3)30(16-21)40-24-7-4-20(5-8-24)14-27-33-23(11-13-37(27)2)17-28(38)34(41-31)35(33)42-32/h4-9,16-19,26-27,38H,10-15H2,1-3H3/t26-,27-/m0/s1
4.3 InChlKey
DMJTVGRMFGITRL-SVBPBHIXSA-N
4.4 Canonical SMILES
CN1CCC2=CC(=C3C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@H]7C8=CC(=C(O3)C=C8CCN7C)O4)OC)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
