3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 85 0 1 0 0 0 0 0999 V2000
3.1168 0.1436 0.3746 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4726 0.1977 0.4174 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3652 -1.8762 -1.6814 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8744 -1.4191 -1.1311 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6757 0.5744 0.3142 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8015 -0.9137 1.9189 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0315 1.0718 -0.4972 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5043 1.3903 -0.0636 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3141 0.8244 0.8950 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2831 2.2680 1.2023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8212 2.0579 1.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5735 1.9927 -1.0051 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1891 0.6289 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8118 -0.1779 -1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6456 -0.0369 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1564 -0.3332 -0.6231 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6877 -0.5042 -1.5144 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3936 2.2933 -1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9587 -0.1745 0.7184 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3109 -0.1308 -0.3690 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2478 0.7614 -1.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7427 -0.4340 1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0957 1.1499 1.7747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5800 1.1294 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5072 -0.3893 0.5905 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3569 -1.8008 -1.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2207 3.0023 -2.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4570 -1.6210 -0.6167 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6512 0.6324 -1.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7302 -2.4129 -0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7952 -1.3865 -0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0458 -2.0972 0.7072 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3051 0.9073 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0495 -1.0247 1.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8929 -0.9111 1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8513 -3.3816 0.6238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4318 3.3325 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9759 1.9854 2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7718 1.9307 2.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2346 2.9534 1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3208 2.4892 -0.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2595 -0.0513 -2.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3121 -1.0507 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7700 -1.5884 -1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0101 -0.0536 -2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5904 -0.9829 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6544 2.2884 -2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7045 3.2521 -0.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6994 2.3004 -1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2338 0.9903 -2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6212 0.3232 -2.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7526 -0.3647 2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6738 -1.3592 1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0970 -0.5676 2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9363 0.5520 2.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8347 2.1828 2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1500 1.2457 2.3588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8153 1.9988 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6217 -2.4583 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1479 -1.8721 -2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6405 2.5567 -2.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6856 3.8608 -1.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1380 3.3911 -2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5103 -2.1255 -0.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6845 0.4382 -2.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0669 0.5339 -2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5785 1.6796 -1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6810 -3.0916 0.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0408 -3.0161 -1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2525 -2.1931 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0493 1.3848 -0.6021 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1627 1.6334 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9645 -0.3372 2.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4972 -1.9367 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1002 -1.3236 1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9224 -1.6304 -2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7514 -3.2634 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2483 -4.1934 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1843 -3.6878 1.6217 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1701 1.3979 0.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
2 20 1 0 0 0 0
2 35 1 0 0 0 0
3 28 1 0 0 0 0
3 76 1 0 0 0 0
4 31 2 0 0 0 0
5 33 1 0 0 0 0
5 80 1 0 0 0 0
6 35 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 21 1 0 0 0 0
12 27 1 0 0 0 0
12 41 1 0 0 0 0
13 15 2 0 0 0 0
13 23 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 26 1 0 0 0 0
16 29 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 28 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 31 1 0 0 0 0
25 33 1 0 0 0 0
25 34 1 0 0 0 0
26 30 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 32 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 31 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
32 35 1 0 0 0 0
32 36 1 0 0 0 0
32 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
-
4.2 InChl
InChI=1S/C30H44O6/c1-17-15-30(23(33)18(2)24(34)35-30)36-29(17)14-13-27(5)20-7-8-21-25(3,19(20)9-12-28(27,29)6)11-10-22(32)26(21,4)16-31/h17-18,21,23,31,33H,7-16H2,1-6H3/t17-,18-,21-,23+,25-,26-,27+,28+,29+,30-/m1/s1
4.3 InChlKey
YRNYMVDUKNBNHT-LOBUHZSXSA-N
4.4 Canonical SMILES
CC1CC2(C(C(C(=O)O2)C)O)OC13CCC4(C3(CCC5=C4CCC6C5(CCC(=O)C6(C)CO)C)C)C
4.5 lsomeric SMILES
C[C@@H]1C[C@]2([C@H]([C@H](C(=O)O2)C)O)O[C@@]13CC[C@@]4([C@@]3(CCC5=C4CC[C@@H]6[C@@]5(CCC(=O)[C@]6(C)CO)C)C)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
