3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 87 0 1 0 0 0 0 0999 V2000
-1.1563 -3.6503 -1.8341 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4936 -2.7446 0.0611 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7198 3.6739 -0.9233 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7143 -2.1544 -2.6538 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4637 5.3557 -0.5644 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6727 -2.8301 -1.9236 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6753 0.6099 1.6112 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3001 0.2767 -0.6634 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8359 -2.8596 1.4319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4911 -3.7234 2.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8145 -1.7960 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3297 -3.7297 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0541 -2.8711 3.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3761 -0.9467 2.0536 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0192 -1.8093 3.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2374 -3.0435 -0.5467 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1313 -3.1818 0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2766 -2.5457 -0.6626 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0948 -1.0341 -0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8303 3.4859 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4419 4.8370 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9582 2.7716 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3022 5.1843 -0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6006 3.8617 -1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9256 -0.2017 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8272 1.2819 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9534 -3.1017 -2.7982 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5210 3.1740 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3947 1.8059 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9231 2.1259 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5747 4.0180 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6171 -2.8710 -0.7019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7968 3.4939 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7645 -3.8371 -4.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2035 1.6061 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8074 -3.0731 0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1430 1.1864 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4985 1.5282 2.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3529 0.7006 0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7373 1.0273 2.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9877 -2.3434 1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7590 -4.4289 2.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2999 -4.3224 2.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6463 -2.2777 0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3241 -1.1316 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9359 -4.6803 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1703 -4.0151 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5680 -3.5142 4.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2290 -2.3846 4.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1151 -0.2415 1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5690 -0.3485 2.4944 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3501 -1.1747 3.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9139 -2.2968 2.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4627 -1.9777 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1126 -2.7809 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3734 -4.2477 0.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3303 -3.0436 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2461 -0.8565 -1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9731 -0.6540 -1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5500 2.9554 0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0832 4.7490 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6924 5.6117 0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6917 2.3901 -0.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6096 1.9389 -1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7590 5.8539 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2202 5.6992 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6759 3.6952 -1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1571 3.8700 -2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0036 -0.5046 0.9146 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7195 -0.4419 1.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2454 1.1450 -0.4208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6491 4.1560 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7230 -3.7583 -4.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0515 -4.8842 -3.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4014 -3.3897 -4.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7976 -2.3443 1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7222 -2.9226 -0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7980 -4.0897 0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9354 1.2385 -1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7917 1.8456 2.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3204 5.7808 -0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0161 0.9456 3.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1796 -0.0836 -0.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9585 -0.0732 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 27 1 0 0 0 0
2 18 1 0 0 0 0
2 32 1 0 0 0 0
3 20 1 0 0 0 0
3 28 1 0 0 0 0
4 27 2 0 0 0 0
5 31 1 0 0 0 0
5 81 1 0 0 0 0
6 32 2 0 0 0 0
7 39 2 0 0 0 0
7 40 1 0 0 0 0
8 39 1 0 0 0 0
8 83 1 0 0 0 0
8 84 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 41 1 0 0 0 0
10 13 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 14 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 16 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 15 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 15 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
16 17 1 0 0 0 0
16 54 1 0 0 0 0
17 18 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
18 19 1 0 0 0 0
18 57 1 0 0 0 0
19 25 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 60 1 0 0 0 0
21 23 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
22 24 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
23 24 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
24 67 1 0 0 0 0
24 68 1 0 0 0 0
25 26 1 0 0 0 0
25 69 1 0 0 0 0
25 70 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 34 1 0 0 0 0
28 29 1 0 0 0 0
28 31 2 0 0 0 0
29 71 1 0 0 0 0
30 33 2 0 0 0 0
30 35 1 0 0 0 0
31 33 1 0 0 0 0
32 36 1 0 0 0 0
33 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 37 2 0 0 0 0
35 38 1 0 0 0 0
36 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
37 39 1 0 0 0 0
37 79 1 0 0 0 0
38 40 2 0 0 0 0
38 80 1 0 0 0 0
40 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,5S)-5-acetyloxy-1-[2-(2-aminopyridin-4-yl)-5-cyclopentyloxy-4-hydroxyphenyl]-6-cyclohexylhexan-3-yl] acetate
4.2 InChl
InChI=1S/C32H44N2O6/c1-21(35)38-27(19-28(39-22(2)36)16-23-8-4-3-5-9-23)13-12-24-17-31(40-26-10-6-7-11-26)30(37)20-29(24)25-14-15-34-32(33)18-25/h14-15,17-18,20,23,26-28,37H,3-13,16,19H2,1-2H3,(H2,33,34)/t27-,28+/m1/s1
4.3 InChlKey
VHOMDZYCUPPKLH-IZLXSDGUSA-N
4.4 Canonical SMILES
CC(=O)O[C@H](CCC1=CC(=C(C=C1C2=CC(=NC=C2)N)O)OC3CCCC3)C[C@H](CC4CCCCC4)OC(=O)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
