3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 81 0 1 0 0 0 0 0999 V2000
-1.0731 0.2365 0.2379 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3651 2.7258 -0.2359 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5691 0.5658 -0.3254 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0427 2.8255 -0.5486 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7578 -3.1828 -0.1668 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1868 -2.8549 -1.3693 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4824 -3.2238 1.0528 N 0 0 2 0 0 0 0 0 0 0 0 0
3.8553 3.8511 0.8260 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5536 -2.2103 0.4946 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2073 -0.8573 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6083 -0.7676 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7341 -3.2880 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4980 -1.9667 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8820 -2.7985 -0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4399 0.3198 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3027 2.5299 0.4539 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7771 2.5539 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1157 3.7808 0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0620 1.5473 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2121 0.4721 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8758 5.0831 0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7078 -3.0455 2.4867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3747 4.8893 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3796 1.4206 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4425 1.6252 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8806 1.4997 1.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0141 2.6344 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0072 1.3776 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3800 -2.9243 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2759 3.8135 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5227 0.3158 0.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4644 -2.2231 -1.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1861 -3.7621 0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8809 -0.9251 0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8495 -2.3206 -1.4002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5702 -3.8566 0.4528 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7530 0.4584 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3972 -3.1078 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4110 -1.9756 -0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1973 3.2094 -1.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3155 -0.6133 -0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6426 -1.8314 -0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7805 -2.0322 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3803 -4.0817 0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5144 -3.5924 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0393 -1.8425 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2345 -2.0362 -0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1406 -2.2051 -1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2486 -3.8110 -1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6712 2.2969 -0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5005 5.7345 -0.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6876 5.5863 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7642 -3.1482 3.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1405 -2.0718 2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3734 -3.8266 2.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8899 5.8315 0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6088 4.6300 -1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8735 3.8108 0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1196 1.1657 2.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6664 1.9498 2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4761 0.4118 0.4874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7806 4.7631 -0.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0505 -1.5853 -2.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4526 -4.3350 0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0126 -0.2291 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9484 -1.0601 1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2765 1.4112 0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4873 -1.7615 -2.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9918 -4.4892 1.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6909 4.1847 -1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2220 3.2975 -2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8212 2.4867 -2.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2712 -0.4757 -1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0374 -2.5650 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 24 1 0 0 0 0
2 19 1 0 0 0 0
2 27 1 0 0 0 0
3 20 1 0 0 0 0
3 65 1 0 0 0 0
4 25 1 0 0 0 0
4 40 1 0 0 0 0
5 38 1 0 0 0 0
5 39 1 0 0 0 0
6 42 1 0 0 0 0
6 74 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 16 1 0 0 0 0
8 23 1 0 0 0 0
8 58 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 43 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 29 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 19 2 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
16 50 1 0 0 0 0
17 18 1 0 0 0 0
17 28 2 0 0 0 0
18 21 1 0 0 0 0
18 30 2 0 0 0 0
19 25 1 0 0 0 0
20 25 2 0 0 0 0
21 23 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
26 31 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 30 1 0 0 0 0
28 61 1 0 0 0 0
29 32 2 0 0 0 0
29 33 1 0 0 0 0
30 62 1 0 0 0 0
31 34 2 0 0 0 0
31 37 1 0 0 0 0
32 35 1 0 0 0 0
32 63 1 0 0 0 0
33 36 2 0 0 0 0
33 64 1 0 0 0 0
34 39 1 0 0 0 0
34 66 1 0 0 0 0
35 38 2 0 0 0 0
35 68 1 0 0 0 0
36 38 1 0 0 0 0
36 69 1 0 0 0 0
37 41 2 0 0 0 0
37 67 1 0 0 0 0
39 42 2 0 0 0 0
40 70 1 0 0 0 0
40 71 1 0 0 0 0
40 72 1 0 0 0 0
41 42 1 0 0 0 0
41 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,21S)-27-methoxy-22-methyl-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(33),26,28(32),35-dodecaene-13,26-diol
4.2 InChl
InChI=1S/C34H32N2O6/c1-36-12-10-22-30-25(36)14-18-3-6-21(7-4-18)40-27-15-19(5-8-26(27)37)13-24-23-17-29-28(16-20(23)9-11-35-24)42-34(32(30)41-29)33(39-2)31(22)38/h3-8,15-17,24-25,35,37-38H,9-14H2,1-2H3/t24-,25-/m0/s1
4.3 InChlKey
QMWGIARJBCCWME-DQEYMECFSA-N
4.4 Canonical SMILES
CN1CCC2=C3[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC8=C(C=C7CCN6)OC(=C3O8)C(=C2O)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
