3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 76 0 1 0 0 0 0 0999 V2000
3.1260 -0.2632 -0.1201 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6120 -0.4286 0.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3440 -1.9775 1.4006 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6790 -2.6885 0.4814 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8786 1.4035 -0.4128 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5629 0.9784 0.3818 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5389 -0.0681 -0.1168 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0338 -0.3956 -0.0652 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3922 1.5954 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1165 2.0867 -0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6409 -0.8223 -1.3690 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9913 0.4075 -2.4806 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1317 -1.0038 -1.1733 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4340 -0.7009 -1.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9745 0.6513 -1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5192 1.7733 -2.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3530 2.3407 0.6782 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1274 1.3152 1.8089 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4370 -1.3817 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4585 0.0979 -3.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0121 2.0223 2.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5925 3.7965 0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7212 2.6509 2.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5365 0.2020 2.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6368 -1.2557 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0672 -1.6431 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1890 -1.3544 0.5928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5887 -1.5431 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5602 -2.5849 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8286 -2.6792 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4289 -0.2183 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9598 -0.3127 0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3820 1.6772 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6615 0.9346 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9597 -0.3566 0.8506 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4915 -1.1707 0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6246 2.6164 -0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9375 1.4232 0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5758 3.0466 -0.3274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0293 2.2253 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9378 -1.3992 -2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8940 0.4464 -2.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6231 -0.8241 -2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9070 -2.0486 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5235 -0.8225 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9871 -1.6501 -1.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5736 0.9315 -2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0608 0.7893 -1.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6137 1.7962 -2.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1367 2.5605 -2.6847 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2701 2.1977 0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0349 1.4114 1.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2150 -2.4446 -0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5127 -1.2903 -0.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2157 -0.8654 0.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1183 0.8708 -4.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0552 -0.8615 -4.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5510 0.0461 -3.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5798 2.6739 2.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8277 1.0024 2.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0872 2.2176 2.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0423 4.4572 0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2362 4.0041 -0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6456 4.0862 0.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5499 2.8159 3.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8026 2.6879 2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2566 3.4966 1.7323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3654 0.5073 3.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9492 -0.7086 2.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5987 -0.0460 2.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1380 -3.4803 0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2994 -3.6470 0.8463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8906 0.7557 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5127 0.5973 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 25 1 0 0 0 0
2 8 1 0 0 0 0
2 26 1 0 0 0 0
3 25 2 0 0 0 0
4 26 2 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
5 33 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
6 34 1 0 0 0 0
7 13 1 0 0 0 0
7 35 1 0 0 0 0
8 14 1 0 0 0 0
8 36 1 0 0 0 0
9 15 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 16 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 20 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 51 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
18 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
22 64 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
23 67 1 0 0 0 0
24 68 1 0 0 0 0
24 69 1 0 0 0 0
24 70 1 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
27 31 1 0 0 0 0
28 30 2 0 0 0 0
28 32 1 0 0 0 0
29 30 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
31 32 2 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] benzene-1,4-dicarboxylate
4.2 InChl
InChI=1S/C28H42O4/c1-17(2)23-13-7-19(5)15-25(23)31-27(29)21-9-11-22(12-10-21)28(30)32-26-16-20(6)8-14-24(26)18(3)4/h9-12,17-20,23-26H,7-8,13-16H2,1-6H3/t19-,20+,23-,24-,25+,26-/m1/s1
4.3 InChlKey
TWKMCDHWTSQHIJ-ZJFNNMHGSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@H]([C@H](C1)OC(=O)C2=CC=C(C=C2)C(=O)O[C@@H]3C[C@H](CC[C@@H]3C(C)C)C)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
