3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 1 0 0 0 0 0999 V2000
-2.9041 -0.1991 -1.8662 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4014 0.8468 -0.3523 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3665 1.7504 0.3086 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8430 -0.6663 -2.8356 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4396 -0.0161 1.4971 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9561 3.3521 -1.2431 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9693 -0.2234 -0.3893 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4247 -1.2873 0.6250 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9568 -1.9623 0.2236 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1630 0.5085 0.2544 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9983 -0.8019 0.0134 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1536 0.8059 -0.7502 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5204 0.1838 -1.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0453 -0.2897 1.2059 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4993 -2.2974 1.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5056 -1.2303 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6310 -0.8359 -1.6656 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4512 -2.8494 1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0812 0.8251 -0.8942 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9393 -1.7958 1.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7918 -2.8689 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8647 -2.1704 1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8955 -3.3282 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4281 0.1828 0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4213 0.0159 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8741 -1.8882 -1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7686 2.9917 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9147 3.8707 1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9648 4.9671 0.9646 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3654 4.4095 0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1946 -0.7005 1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8946 1.4350 0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9701 -0.2249 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1912 1.3622 -1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2516 0.9907 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4873 -0.3097 -2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8262 0.0078 2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2708 -2.5546 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4563 -3.2443 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8266 -1.9052 -1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8072 -3.7301 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3701 -2.2851 2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8575 1.7937 -1.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4032 -2.1189 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5274 -2.2917 1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7908 -2.3136 -1.9574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1320 -3.4513 -0.9910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5815 -3.6163 -1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8852 -1.5891 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8786 -2.5707 0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1754 -3.8753 2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9933 -4.0459 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3553 0.6728 -0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4734 -0.2783 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1637 0.6057 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5834 -1.2635 -2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4276 -2.8721 -1.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9587 -2.0377 -1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0962 -1.3685 -3.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0638 4.3183 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1891 3.2472 1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7032 5.6102 0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9651 5.5997 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6583 3.7602 1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4364 3.8326 -0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0898 5.2280 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 12 1 0 0 0 0
3 27 1 0 0 0 0
4 17 1 0 0 0 0
4 59 1 0 0 0 0
5 24 2 0 0 0 0
6 27 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 20 1 0 0 0 0
14 24 1 0 0 0 0
14 37 1 0 0 0 0
15 20 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 22 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 40 1 0 0 0 0
18 23 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 30 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2S,4R,9R,10S,13S,16S,18R,19S)-18-hydroxy-5,5,9-trimethyl-14-oxo-15,17-dioxapentacyclo[11.5.1.01,10.04,9.016,19]nonadecan-2-yl] butanoate
4.2 InChl
InChI=1S/C24H36O6/c1-5-7-17(25)28-16-12-15-22(2,3)10-6-11-23(15,4)14-9-8-13-18-20(29-19(13)26)30-21(27)24(14,16)18/h13-16,18,20-21,27H,5-12H2,1-4H3/t13-,14-,15+,16-,18+,20+,21+,23-,24-/m0/s1
4.3 InChlKey
VDGDSNQYFYXHGB-LBRQBAESSA-N
4.4 Canonical SMILES
CCCC(=O)O[C@H]1C[C@H]2[C@@](CCCC2(C)C)([C@H]3[C@@]14[C@@H]5[C@H](CC3)C(=O)O[C@@H]5O[C@H]4O)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
