3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 87 0 1 0 0 0 0 0999 V2000
-2.0546 1.3201 1.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3817 -1.7371 1.2509 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5363 1.3015 2.5559 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2589 3.3840 1.0390 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3936 0.6960 -0.5608 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8442 -1.0402 0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5369 -1.3672 -0.0457 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0291 0.3561 1.0235 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3729 0.9855 1.1586 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4644 -0.0860 0.6936 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9094 0.5397 0.8034 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0890 0.8377 0.0505 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2407 -0.9873 1.7288 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9353 1.8852 -0.0534 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5606 2.3706 0.4487 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3180 -1.3277 1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0683 -1.9612 1.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2320 -0.0714 -0.2531 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0040 2.9293 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1700 -0.5379 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0625 -0.1101 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5352 -0.9668 0.9511 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4425 2.1867 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4050 0.7776 2.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9293 0.7828 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7563 -1.8675 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9864 0.0539 -1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4992 -0.1606 -0.8595 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7215 -1.2995 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2305 -2.5322 1.9625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4737 -2.9827 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1447 0.3823 -1.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5757 -2.3288 -1.1810 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6824 0.7056 -1.1321 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0007 -0.6433 -2.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7192 -1.9754 -1.9034 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4003 0.8062 -2.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5869 1.7048 -2.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0384 -0.0228 -3.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8330 1.5041 -0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3999 -0.8051 2.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5491 1.6775 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2643 2.2860 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0562 -2.0899 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5247 -1.0791 2.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1742 -2.5024 0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1446 -2.7482 2.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9409 -0.6624 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2729 3.2207 1.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0640 3.8503 -0.0823 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2125 0.2792 -1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1706 -0.9657 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8750 -1.3095 -1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7951 -0.3445 1.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9257 2.6958 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5678 2.7731 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7611 1.4296 2.8501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5156 -0.1696 2.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3965 1.2468 2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3067 0.5300 3.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1630 4.1902 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1186 -2.2165 0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2467 -0.7631 -1.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1320 -3.1310 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5055 -1.7775 2.7085 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4615 -3.1813 2.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3959 -3.5248 -0.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7420 -3.7024 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0925 -2.5973 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3779 1.4158 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3613 -3.3671 -0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9916 1.3310 -0.2946 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8969 -0.3962 -2.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4002 -2.7542 -2.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3871 2.4286 -3.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4688 1.1160 -2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8272 2.2660 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4903 -1.0171 -3.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4109 0.4468 -4.3886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9579 -0.1225 -3.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 9 1 0 0 0 0
3 60 1 0 0 0 0
4 15 1 0 0 0 0
4 61 1 0 0 0 0
5 18 1 0 0 0 0
5 28 1 0 0 0 0
6 26 1 0 0 0 0
6 28 1 0 0 0 0
7 21 1 0 0 0 0
7 29 1 0 0 0 0
7 62 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
11 24 1 0 0 0 0
12 18 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 23 1 0 0 0 0
14 42 1 0 0 0 0
15 19 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 22 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 25 2 0 0 0 0
22 26 1 0 0 0 0
22 54 1 0 0 0 0
23 25 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 27 1 0 0 0 0
26 30 1 0 0 0 0
26 31 1 0 0 0 0
27 29 1 0 0 0 0
27 32 2 0 0 0 0
28 34 1 0 0 0 0
28 63 1 0 0 0 0
29 33 2 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 35 1 0 0 0 0
32 70 1 0 0 0 0
33 36 1 0 0 0 0
33 71 1 0 0 0 0
34 37 2 0 0 0 0
34 72 1 0 0 0 0
35 36 2 0 0 0 0
35 73 1 0 0 0 0
36 74 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
38 75 1 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
39 78 1 0 0 0 0
39 79 1 0 0 0 0
39 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,13R,15S,16R,17S,19R,20R,22S,25S,27S)-1,2,24,24-tetramethyl-22-(2-methylprop-1-enyl)-18,21,23,26-tetraoxa-4-azaoctacyclo[14.13.0.02,13.03,11.05,10.017,19.017,27.020,25]nonacosa-3(11),5,7,9-tetraene-15,16-diol
4.2 InChl
InChI=1S/C32H41NO6/c1-16(2)13-23-37-24-26(28(3,4)38-23)36-22-11-12-29(5)30(6)17(15-21(34)32(29,35)31(22)27(24)39-31)14-19-18-9-7-8-10-20(18)33-25(19)30/h7-10,13,17,21-24,26-27,33-35H,11-12,14-15H2,1-6H3/t17-,21+,22+,23+,24-,26+,27-,29-,30-,31+,32+/m1/s1
4.3 InChlKey
MVICSSAKVWZSDJ-NHJVCWRJSA-N
4.4 Canonical SMILES
CC(=C[C@H]1O[C@H]2[C@@H]3[C@@]4(O3)[C@H](CC[C@]5([C@]4([C@H](C[C@@H]6[C@@]5(C7=C(C6)C8=CC=CC=C8N7)C)O)O)C)O[C@@H]2C(O1)(C)C)C
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
