3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 80 0 1 0 0 0 0 0999 V2000
0.1576 0.3344 -0.3178 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3161 -1.9293 -2.5687 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1236 1.1031 -2.4960 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2690 -0.7091 -2.7523 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7761 -0.9933 -0.2706 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1509 0.8915 2.9293 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0551 0.0125 2.3055 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9230 0.7654 2.7716 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8219 2.4228 -0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4772 3.6742 -1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3302 2.1698 -0.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2438 4.8948 -1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0952 3.3926 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7488 4.6417 -0.9984 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8215 -0.8572 -0.7404 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1314 1.2302 -1.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1075 -2.0546 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4834 -1.9981 -1.1520 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1999 -0.9188 -0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3658 -3.2205 -0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0603 0.3163 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7614 -3.4085 0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3917 0.2331 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6011 -2.2947 1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4844 -0.3477 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5316 0.7382 1.6564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2885 -1.2510 -3.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9865 -1.2011 1.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9923 -2.3581 1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7168 -0.4233 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7642 0.6626 2.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7630 -0.1709 2.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8568 0.0818 1.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9832 -1.2612 -4.7116 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7688 -1.3277 1.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1542 -0.2341 2.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5487 -1.4849 -1.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7251 0.8789 2.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4514 2.5738 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7138 3.5232 -2.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6009 3.8702 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5632 1.3061 -0.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6824 1.9138 -1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8990 5.1516 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0262 5.7568 -1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1728 3.2023 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8585 3.5621 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1173 4.5269 -2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2612 5.5104 -0.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0119 -0.8522 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4137 -2.9636 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2403 -2.1356 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9872 -1.0909 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7238 -1.8247 -0.3991 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0562 -1.0166 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2784 -3.1691 -1.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8457 -4.1247 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2175 0.4374 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5463 1.2276 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8710 -3.5579 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3214 -4.3492 0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3143 -0.7248 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6872 1.1914 2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9047 -1.2081 1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4827 -3.2035 0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8590 1.0595 3.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7613 -0.7103 -5.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9677 -2.2900 -5.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0229 -0.7719 -4.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8516 -1.3895 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9635 0.4104 3.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8604 0.5515 2.6250 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4965 -1.9029 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8196 -2.3023 -1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2790 -0.6786 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4086 1.8080 3.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3487 0.0545 3.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2867 0.8807 1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 18 1 0 0 0 0
2 27 1 0 0 0 0
3 16 2 0 0 0 0
4 27 2 0 0 0 0
5 30 1 0 0 0 0
5 37 1 0 0 0 0
6 32 1 0 0 0 0
6 38 1 0 0 0 0
7 33 1 0 0 0 0
7 71 1 0 0 0 0
8 36 1 0 0 0 0
8 72 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 13 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 14 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 14 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 50 1 0 0 0 0
17 18 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 20 1 0 0 0 0
18 53 1 0 0 0 0
19 21 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 22 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 23 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 24 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 30 1 0 0 0 0
25 62 1 0 0 0 0
26 31 2 0 0 0 0
26 63 1 0 0 0 0
27 34 1 0 0 0 0
28 32 1 0 0 0 0
28 64 1 0 0 0 0
29 35 2 0 0 0 0
29 65 1 0 0 0 0
30 33 2 0 0 0 0
31 33 1 0 0 0 0
31 66 1 0 0 0 0
32 36 2 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
35 36 1 0 0 0 0
35 70 1 0 0 0 0
37 73 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
38 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,5S)-5-acetyloxy-1,7-bis(4-hydroxy-3-methoxyphenyl)heptan-3-yl] cyclohexanecarboxylate
4.2 InChl
InChI=1S/C30H40O8/c1-20(31)37-24(13-9-21-11-15-26(32)28(17-21)35-2)19-25(38-30(34)23-7-5-4-6-8-23)14-10-22-12-16-27(33)29(18-22)36-3/h11-12,15-18,23-25,32-33H,4-10,13-14,19H2,1-3H3/t24-,25-/m0/s1
4.3 InChlKey
BNXVTPBKTJKJAP-DQEYMECFSA-N
4.4 Canonical SMILES
CC(=O)O[C@@H](CCC1=CC(=C(C=C1)O)OC)C[C@H](CCC2=CC(=C(C=C2)O)OC)OC(=O)C3CCCCC3
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
