3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
105110 0 1 0 0 0 0 0999 V2000
4.9335 1.0440 0.5064 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1814 1.9803 -1.8255 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2549 1.4124 2.6659 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2560 0.4766 -2.3761 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4063 1.9843 0.7592 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3046 0.6932 2.2808 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5429 -1.2061 0.4066 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4262 1.7469 -0.6337 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5117 -0.2456 -0.0327 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5935 -2.9042 -0.6994 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5293 -3.7456 0.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 1.1084 -0.4288 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5822 1.0742 0.8974 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8200 0.3719 0.5836 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9997 0.0821 -0.8303 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2642 1.3648 -0.4905 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9658 1.5424 -1.6795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7765 1.7933 -0.4417 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3607 2.2479 -1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6474 -0.5046 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4743 0.0537 1.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1237 -0.9086 0.4024 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5714 -0.1287 1.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1054 0.7590 -1.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0539 0.2431 -0.0995 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5526 0.7099 0.3668 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2949 1.3247 -0.9157 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3790 2.4009 0.1925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9746 0.3693 1.7406 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4059 2.3439 1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9745 -0.5908 1.5968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4473 -1.1061 -1.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3733 -2.2208 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2866 -0.3178 -0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8227 -2.7471 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3694 1.7878 -1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0072 3.2193 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8394 -1.5812 -0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5804 0.9732 1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9609 -3.5632 1.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1301 -3.6869 -1.3941 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7669 0.0880 -0.1482 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2209 0.5138 0.0551 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1893 -0.5376 -0.4871 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3314 -2.2168 -0.2242 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8187 -1.9370 0.0043 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9127 -3.5605 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5179 -0.5491 0.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2698 0.3831 -0.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5643 2.1956 -2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7060 0.6724 -2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1817 3.2296 -0.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8320 2.4450 -2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3743 -0.9338 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0945 -0.0452 2.7083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3988 -1.1706 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6241 0.6443 2.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0192 -0.9671 2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5072 0.0380 -2.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6804 1.5458 -2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4489 -0.2324 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9425 2.1132 -0.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9946 2.9410 -0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9896 2.2022 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6196 3.1229 0.4841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5008 -0.5094 2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2252 2.4991 2.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3441 3.2605 1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4867 2.3078 2.3946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4781 -0.9878 2.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2094 -1.8564 -1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6381 -1.6489 -1.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0918 -0.7743 -2.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6571 -2.9914 -0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1911 -2.0493 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0133 -0.5651 -1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0983 0.4160 -0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8829 2.4915 -2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4309 2.0578 -1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0615 3.5073 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7502 3.3333 1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4276 3.9554 -0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7698 -1.8759 -0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1252 -1.3363 0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3070 1.4084 -2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9175 1.1339 3.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9779 -3.9568 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2723 -4.4156 1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7452 -2.9554 1.9726 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0922 -3.1499 -2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4065 -4.5085 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1289 -4.1284 -1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5292 0.0775 -1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3923 0.3952 -2.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7583 2.4679 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4230 0.7055 1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2235 -0.5018 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0919 -2.2266 -1.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0689 -2.0276 1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2471 1.5987 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4558 -4.3911 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0715 -3.5910 1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0990 -0.9376 -0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3728 -2.8363 -1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0578 -2.9983 0.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 42 1 0 0 0 0
2 27 1 0 0 0 0
2 85 1 0 0 0 0
3 29 1 0 0 0 0
3 86 1 0 0 0 0
4 36 1 0 0 0 0
4 94 1 0 0 0 0
5 39 1 0 0 0 0
5 95 1 0 0 0 0
6 39 2 0 0 0 0
7 42 1 0 0 0 0
7 45 1 0 0 0 0
8 43 1 0 0 0 0
8100 1 0 0 0 0
9 44 1 0 0 0 0
9103 1 0 0 0 0
10 46 1 0 0 0 0
10104 1 0 0 0 0
11 47 1 0 0 0 0
11105 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
13 30 1 0 0 0 0
14 23 1 0 0 0 0
14 48 1 0 0 0 0
15 20 1 0 0 0 0
15 24 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 49 1 0 0 0 0
17 19 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 26 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
20 31 2 0 0 0 0
21 29 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 25 1 0 0 0 0
22 33 1 0 0 0 0
22 56 1 0 0 0 0
23 31 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 27 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 27 1 0 0 0 0
25 34 1 0 0 0 0
25 39 1 0 0 0 0
26 29 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 35 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 38 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 38 1 0 0 0 0
35 40 1 0 0 0 0
35 41 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
40 87 1 0 0 0 0
40 88 1 0 0 0 0
40 89 1 0 0 0 0
41 90 1 0 0 0 0
41 91 1 0 0 0 0
41 92 1 0 0 0 0
42 43 1 0 0 0 0
42 93 1 0 0 0 0
43 44 1 0 0 0 0
43 96 1 0 0 0 0
44 46 1 0 0 0 0
44 97 1 0 0 0 0
45 46 1 0 0 0 0
45 47 1 0 0 0 0
45 98 1 0 0 0 0
46 99 1 0 0 0 0
47101 1 0 0 0 0
47102 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,5R,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-5,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C36H58O11/c1-31(2)11-12-36(30(44)45)19(13-31)18-7-8-23-32(3)14-20(39)28(47-29-27(43)26(42)25(41)21(16-37)46-29)33(4,17-38)22(32)9-10-34(23,5)35(18,6)15-24(36)40/h7,19-29,37-43H,8-17H2,1-6H3,(H,44,45)/t19-,20-,21+,22+,23+,24+,25+,26-,27+,28-,29-,32-,33-,34+,35+,36+/m0/s1
4.3 InChlKey
XFVGJHHHDVZQFB-FWVVSBQTSA-N
4.4 Canonical SMILES
CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C(=O)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)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
