3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
0.2843 6.4076 1.3977 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8120 2.4501 1.6268 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3711 1.1888 2.2951 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5917 -2.6361 0.8223 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8876 -3.9059 -1.2624 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6214 -2.5409 -1.7575 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4818 -5.9771 1.3922 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5914 -6.1923 -0.3890 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8978 1.7950 -0.6872 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2509 0.8876 -2.7931 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8238 3.1157 -0.0362 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5877 4.0084 1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3611 4.1003 -1.1373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0935 1.8836 0.0321 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0787 5.3988 0.7949 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9471 5.4538 -0.7278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2687 2.6469 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5839 2.2241 0.2342 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3860 0.9001 1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5581 1.1349 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6059 1.9732 -1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2445 2.8950 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8666 -0.4544 0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0359 1.4607 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9418 -1.1025 1.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9224 1.5719 -1.5963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5324 2.4526 0.4361 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9900 0.3928 -0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3815 -2.4594 0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3572 -0.6426 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5069 0.4411 -1.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4436 -2.5639 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7254 -3.6086 1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2412 -1.6298 -0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3910 -0.5462 -2.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8494 -3.8176 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7581 -1.5817 -1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1312 -4.8623 0.9545 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1933 -4.9668 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0185 -2.6117 2.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5034 -2.6832 -1.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0585 3.6667 2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4656 4.1466 1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7171 4.2388 -1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6961 3.8239 -2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0384 1.3749 -0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1188 5.5707 1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9404 5.5705 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3250 6.2837 -1.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8943 3.1361 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3216 0.1889 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4077 0.9646 -1.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8680 1.7661 -2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0613 3.4040 1.6279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3614 6.3018 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0150 -1.1028 0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2584 -0.3438 -0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2927 2.4107 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1986 1.6313 1.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8323 1.5905 2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8121 -0.4368 1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5768 -1.1979 2.4960 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3299 2.6187 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5288 0.3431 -3.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2130 0.5911 -2.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9208 -0.6287 1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2268 1.2418 -2.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9121 -1.6356 -0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8961 -3.5249 2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7858 -0.4969 -3.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8738 -2.3452 -2.6763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7762 -5.7124 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0243 -6.8676 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4066 -3.4830 2.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9291 -2.7201 2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3327 -1.7259 2.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9659 -2.1656 -0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8055 -2.0440 -2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3110 -2.9411 -2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 55 1 0 0 0 0
2 18 1 0 0 0 0
2 60 1 0 0 0 0
3 19 2 0 0 0 0
4 34 1 0 0 0 0
4 40 1 0 0 0 0
5 36 1 0 0 0 0
5 41 1 0 0 0 0
6 37 1 0 0 0 0
6 71 1 0 0 0 0
7 38 1 0 0 0 0
7 72 1 0 0 0 0
8 39 1 0 0 0 0
8 73 1 0 0 0 0
9 26 2 0 0 0 0
9 27 1 0 0 0 0
10 26 1 0 0 0 0
10 64 1 0 0 0 0
10 65 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 16 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 46 1 0 0 0 0
15 16 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
18 50 1 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 26 1 0 0 0 0
21 53 1 0 0 0 0
22 27 2 0 0 0 0
22 54 1 0 0 0 0
23 25 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 28 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 29 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
27 63 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 32 1 0 0 0 0
29 33 2 0 0 0 0
30 34 1 0 0 0 0
30 66 1 0 0 0 0
31 35 2 0 0 0 0
31 67 1 0 0 0 0
32 36 2 0 0 0 0
32 68 1 0 0 0 0
33 38 1 0 0 0 0
33 69 1 0 0 0 0
34 37 2 0 0 0 0
35 37 1 0 0 0 0
35 70 1 0 0 0 0
36 39 1 0 0 0 0
38 39 2 0 0 0 0
40 74 1 0 0 0 0
40 75 1 0 0 0 0
40 76 1 0 0 0 0
41 77 1 0 0 0 0
41 78 1 0 0 0 0
41 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,5R)-4-[(1R,3R)-1-(2-aminopyridin-4-yl)-3-hydroxycyclopentyl]-1-(3,4-dihydroxy-5-methoxyphenyl)-5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)heptan-3-one
4.2 InChl
InChI=1S/C31H38N2O8/c1-40-26-14-18(3-6-22(26)35)4-7-23(36)29(24(37)8-5-19-13-25(38)30(39)27(15-19)41-2)31(11-9-21(34)17-31)20-10-12-33-28(32)16-20/h3,6,10,12-16,21,23,29,34-36,38-39H,4-5,7-9,11,17H2,1-2H3,(H2,32,33)/t21-,23-,29-,31+/m1/s1
4.3 InChlKey
UOSYFQPQOJHIPS-AAVFBULHSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)O)CCC(=O)[C@@H]([C@@H](CCC2=CC(=C(C=C2)O)OC)O)[C@]3(CC[C@H](C3)O)C4=CC(=NC=C4)N
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
