3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 60 0 1 0 0 0 0 0999 V2000
1.0694 -3.0582 1.4252 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4325 -1.0629 -0.7650 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4102 4.5415 -0.0383 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5463 3.5695 0.8343 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2970 -2.4161 -0.5945 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9253 0.1906 -0.3845 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2010 -0.3933 0.3320 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6066 0.0722 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6839 -0.0813 0.5774 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0990 1.7206 -0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6046 1.6061 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4243 2.1113 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0693 -1.9223 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6566 -0.4557 -1.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6791 -1.5000 1.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6872 -0.2394 0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0766 -0.6222 -1.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6641 0.2920 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7346 -2.3268 1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6970 0.6251 1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4998 -2.0454 1.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0390 0.9961 0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9887 -0.1575 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4514 2.2490 0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6679 3.4831 0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1967 -2.1578 -1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4880 -3.0183 -2.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1546 0.0250 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8259 0.5682 1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0310 2.2216 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2902 2.1344 -1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5376 1.9278 -0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5803 2.1047 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4791 1.7418 -2.2489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4789 3.2048 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8358 -2.2792 1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2226 -2.4534 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4475 -1.5270 -1.6958 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7928 0.0034 -2.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4850 -0.3314 -2.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8381 -1.3165 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6557 0.1912 0.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4161 0.1784 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0828 -1.7117 -1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4771 -0.3623 -2.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1043 -0.3245 -1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5607 1.1711 -0.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0101 -0.5242 -0.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6709 -3.3359 1.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3217 1.4193 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9036 -0.1930 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7948 -1.5155 2.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9588 0.1938 -0.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1621 -0.6765 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4472 2.4008 -0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9379 5.3917 0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5309 -3.3510 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0983 -3.8991 -2.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3364 -2.4590 -2.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 23 1 0 0 0 0
2 26 1 0 0 0 0
3 25 1 0 0 0 0
3 56 1 0 0 0 0
4 25 2 0 0 0 0
5 26 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 28 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 19 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
20 22 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
26 27 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid
4.2 InChl
InChI=1S/C22H32O5/c1-15(24)27-14-16(12-20(25)26)6-8-18-17(13-23)7-9-19-21(2,3)10-5-11-22(18,19)4/h7,12-13,18-19H,5-6,8-11,14H2,1-4H3,(H,25,26)/b16-12+/t18-,19-,22+/m1/s1
4.3 InChlKey
KLGPVOFVVYHEGO-VBIQWIQDSA-N
4.4 Canonical SMILES
CC(=O)OC/C(=C/C(=O)O)/CC[C@@H]1C(=CC[C@H]2[C@]1(CCCC2(C)C)C)C=O
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
