3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
101106 0 1 0 0 0 0 0999 V2000
5.5008 1.9166 1.5892 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4210 -2.0510 -0.4867 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1682 -0.8628 -2.0995 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4532 0.8901 -0.4831 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3627 2.6685 1.6904 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5994 -0.9034 1.9889 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0594 -1.3490 0.0416 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2378 0.4196 -0.3040 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9203 -2.3836 -0.9019 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2953 -4.1796 0.6759 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2629 -3.0367 1.2581 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6601 1.9170 -0.2274 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1091 0.4754 -0.6645 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6205 2.4509 -1.2623 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3868 1.4953 -1.4954 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2899 0.2271 0.3061 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0265 2.6485 -0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0398 1.5857 0.2868 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9177 -0.4684 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7597 1.6897 -0.4218 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7927 -0.0120 -1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1668 3.9050 -1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1187 2.0149 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2124 -0.9474 -0.0093 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6328 0.3644 -2.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8984 3.0972 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1237 1.7919 -2.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1368 1.2185 -0.9396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0372 4.0739 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0281 3.2986 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2231 1.2886 0.1257 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3651 2.7120 0.6659 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2621 -0.5924 -1.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8390 -1.4995 1.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2762 4.7862 1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6055 2.5986 2.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6124 -3.0896 0.4189 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4159 -2.8756 1.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8860 -4.3539 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9889 -0.2731 0.1469 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.3001 -0.6269 -0.5547 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7236 -4.5635 -1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5218 -4.3656 0.8183 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8667 -1.9503 -0.0401 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5263 -2.5406 0.6766 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7949 -3.0402 -0.0187 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4020 -3.5694 0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1764 2.5046 -2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8813 0.0442 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0156 3.5424 0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2978 2.9770 -1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9041 1.6464 -0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5319 -0.5396 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1754 -1.4847 -0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5244 1.0238 0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9418 4.3694 -2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9911 4.4917 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8569 1.7282 1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8522 3.0459 1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2484 1.3884 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4141 1.0903 -2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8402 0.5760 -2.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9552 -0.6460 -2.3992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5439 2.7993 -3.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8908 1.0836 -3.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6898 1.7061 -3.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4620 1.8269 -1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0783 0.1885 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1452 5.0747 0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9650 0.6183 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7634 3.3518 -0.1335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9512 -0.0887 -1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7214 -1.5234 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0940 -0.0258 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9141 2.7955 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3913 5.2464 2.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5537 5.3731 0.6926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0831 4.8946 2.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4787 1.5182 2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6521 2.9982 2.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3462 2.7535 3.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6969 -3.5290 2.2627 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6763 3.5758 1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4696 -5.1982 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1725 -0.0374 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1547 -0.6676 -1.6408 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0711 -3.8088 -1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2778 -5.5440 -1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6923 -4.5305 -1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8784 -3.5548 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6273 -4.2556 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0027 -5.3118 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3161 -1.8246 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7179 -2.3184 1.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5695 -3.3556 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3799 0.4735 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1257 -3.7754 -0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6825 -4.5053 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5553 -2.4875 -1.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4854 -3.9136 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5573 -3.7027 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 75 1 0 0 0 0
2 24 1 0 0 0 0
2 37 1 0 0 0 0
3 21 2 0 0 0 0
4 31 1 0 0 0 0
4 40 1 0 0 0 0
5 32 1 0 0 0 0
5 83 1 0 0 0 0
6 34 2 0 0 0 0
7 40 1 0 0 0 0
7 45 1 0 0 0 0
8 41 1 0 0 0 0
8 96 1 0 0 0 0
9 44 1 0 0 0 0
9 99 1 0 0 0 0
10 46 1 0 0 0 0
10100 1 0 0 0 0
11 47 1 0 0 0 0
11101 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
12 23 1 0 0 0 0
13 16 1 0 0 0 0
13 19 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 22 1 0 0 0 0
14 48 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
15 27 1 0 0 0 0
16 18 1 0 0 0 0
16 24 1 0 0 0 0
16 49 1 0 0 0 0
17 18 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
19 21 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 26 1 0 0 0 0
20 28 1 0 0 0 0
20 55 1 0 0 0 0
22 29 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 33 1 0 0 0 0
24 34 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 29 2 0 0 0 0
26 30 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 31 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
30 32 1 0 0 0 0
30 35 1 0 0 0 0
30 36 1 0 0 0 0
31 32 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 38 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 82 1 0 0 0 0
39 42 1 0 0 0 0
39 43 1 0 0 0 0
39 84 1 0 0 0 0
40 41 1 0 0 0 0
40 85 1 0 0 0 0
41 44 1 0 0 0 0
41 86 1 0 0 0 0
42 87 1 0 0 0 0
42 88 1 0 0 0 0
42 89 1 0 0 0 0
43 90 1 0 0 0 0
43 91 1 0 0 0 0
43 92 1 0 0 0 0
44 46 1 0 0 0 0
44 93 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
45 94 1 0 0 0 0
46 95 1 0 0 0 0
47 97 1 0 0 0 0
47 98 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(2S,3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-11-oxo-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-5-propan-2-ylfuran-3-one
4.2 InChl
InChI=1S/C36H54O11/c1-16(2)20-12-24(39)36(8,47-20)29-19(38)13-33(5)23-10-9-17-18(35(23,7)25(40)14-34(29,33)6)11-21(30(44)32(17,3)4)45-31-28(43)27(42)26(41)22(15-37)46-31/h9,12,16,18-19,21-23,26-31,37-38,41-44H,10-11,13-15H2,1-8H3/t18-,19-,21+,22-,23+,26-,27+,28-,29+,30-,31-,33+,34-,35+,36-/m1/s1
4.3 InChlKey
WZLJFFOIPJDGBU-MXKLYMAESA-N
4.4 Canonical SMILES
CC(C)C1=CC(=O)C(O1)(C)C2C(CC3(C2(CC(=O)C4(C3CC=C5C4CC(C(C5(C)C)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)C)O
4.5 lsomeric SMILES
CC(C)C1=CC(=O)[C@](O1)(C)[C@H]2[C@@H](C[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4C[C@@H]([C@H](C5(C)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C)O
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
