3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 56 0 1 0 0 0 0 0999 V2000
-0.0477 -2.3004 0.3110 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9123 1.1344 2.0520 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3936 -1.7084 -1.0307 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6943 3.0053 0.6455 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8606 -2.4107 1.5015 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7002 0.3548 2.0994 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0263 -0.0675 0.1582 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3866 0.5745 -0.1407 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2519 0.7782 -0.2841 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5516 -0.4697 0.0938 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9435 -1.4745 -0.4578 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5884 -0.0284 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2225 -0.0709 1.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5137 1.2161 -1.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3706 -0.7278 -1.2052 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0203 0.6364 -1.4635 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2738 -2.2022 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3939 1.7856 0.8704 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2827 -1.3379 -1.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9486 1.6288 -1.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1427 -1.7940 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6115 0.2900 0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5061 0.9947 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4251 -0.3725 0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5015 0.8361 -1.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5579 1.7303 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5156 1.4112 0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0270 1.3067 -1.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5447 -1.4286 -1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2878 -0.0970 2.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8216 -0.9168 2.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1294 0.5295 -2.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1104 2.1147 -1.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7456 -1.0714 -2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8600 0.5826 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1256 -3.1423 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6393 -2.5045 0.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4328 2.0786 1.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8929 -1.1081 -2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2032 -1.9144 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9932 1.7091 -3.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1562 2.6355 -1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2904 -0.9900 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8644 -0.9342 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8320 0.5179 1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0106 1.0734 -2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4356 0.3132 -1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7639 1.7828 -0.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8908 -1.7611 -1.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1129 3.6854 1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1893 2.1955 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8134 1.8876 1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 21 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 15 1 0 0 0 0
3 49 1 0 0 0 0
4 18 1 0 0 0 0
4 50 1 0 0 0 0
5 21 2 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 28 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 17 1 0 0 0 0
11 29 1 0 0 0 0
12 19 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 20 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
16 20 1 0 0 0 0
16 23 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
22 23 1 0 0 0 0
23 26 2 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,8R,9R,12S,13S,16S,19R)-9,19-dihydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
4.2 InChl
InChI=1S/C20H26O6/c1-9-10-4-5-11-19-8-25-16(23)13(19)18(2,3)7-6-12(19)26-17(24)20(11,14(9)21)15(10)22/h10-13,15-16,22-23H,1,4-8H2,2-3H3/t10-,11-,12-,13+,15+,16+,19+,20-/m0/s1
4.3 InChlKey
CTIGXMGFKDJDRU-QLVGEYSLSA-N
4.4 Canonical SMILES
CC1(CCC2C3(C1C(OC3)O)C4CCC5C(C4(C(=O)C5=C)C(=O)O2)O)C
4.5 lsomeric SMILES
CC1(CC[C@H]2[C@]3([C@@H]1[C@@H](OC3)O)[C@@H]4CC[C@@H]5[C@H]([C@]4(C(=O)C5=C)C(=O)O2)O)C
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
