3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
106111 0 1 0 0 0 0 0999 V2000
-4.0241 -0.3425 0.3273 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2070 -2.6244 -0.7639 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5211 2.3877 -0.0436 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5614 0.5296 -3.5215 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4697 -2.4793 -1.5208 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8984 -2.2257 2.0119 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7630 -0.5053 2.9850 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8883 1.0474 0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5846 -2.1972 1.7875 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8079 -0.8861 3.2083 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.3159 0.7908 1.3999 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0760 2.9162 -1.4934 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8734 -0.8656 -0.6469 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6802 -0.1629 -0.0084 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8735 0.2019 -0.0443 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3150 -0.1300 -0.9096 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0881 -0.7048 -1.4234 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2728 -1.4357 -1.9639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6355 -0.9539 -1.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1885 -1.8772 -1.8603 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7742 0.6169 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4906 1.1511 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4203 0.7846 1.2777 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2722 0.8013 0.6113 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4352 -1.1280 -1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0589 -0.5493 0.5664 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4982 0.1246 -0.9146 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3042 -1.6676 -0.2041 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0690 -2.0637 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6904 1.3927 -0.6406 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0268 -1.1689 1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8996 1.0193 1.2961 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1904 0.9115 -2.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9168 1.8686 -0.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5065 -0.3410 0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3715 2.2114 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9179 -0.7851 -3.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0817 -2.3859 -1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1282 0.9482 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2049 -1.0613 1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0918 2.8216 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3779 3.2621 1.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4504 -0.2942 0.3378 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9289 -0.8152 1.6929 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4418 -0.6576 1.8466 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.3122 1.1611 0.1100 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8927 0.7527 1.4660 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.6520 2.6071 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8987 1.0419 -0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8058 0.1129 -2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8658 -2.2853 -2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3061 -0.6873 -2.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4891 -2.2356 -2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2834 -2.7353 -1.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8501 2.0369 0.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8133 1.1789 1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2055 0.1220 2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9275 1.7379 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3660 1.2363 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1121 -0.6489 -2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0110 -1.9634 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3320 0.4102 -1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6799 -2.2319 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5370 -1.7739 1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6878 -2.8423 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1398 -2.5668 0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3314 1.8317 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7857 -2.2003 0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0922 -1.1705 1.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5324 -0.9322 2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2700 1.5126 2.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9910 0.4282 -3.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1105 1.4767 -2.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4160 1.6616 -1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9384 1.4966 -1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3045 2.7797 -0.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5044 -0.2929 -1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1682 -1.1770 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9769 -0.9272 -3.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3384 -1.4857 -3.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8905 -2.6303 -0.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5847 -3.1370 -1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1400 0.8961 1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1816 0.9964 0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6752 -3.3291 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9760 3.1802 0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1598 2.1014 -1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1119 3.1308 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5596 3.7047 -1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8704 2.8955 2.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4028 3.5263 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8726 4.1825 0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8466 -0.9225 -0.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7362 0.6349 -4.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7430 -3.3814 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0045 -2.5721 2.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4042 -0.3021 2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9760 -1.4114 1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6990 0.5200 -0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5822 1.4613 2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0303 -2.6693 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2283 3.2954 0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7333 2.7623 -0.2988 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3340 -0.2416 3.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6008 0.1753 0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3001 3.8413 -1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 43 1 0 0 0 0
2 28 1 0 0 0 0
2 85 1 0 0 0 0
3 30 1 0 0 0 0
3 86 1 0 0 0 0
4 37 1 0 0 0 0
4 94 1 0 0 0 0
5 38 1 0 0 0 0
5 95 1 0 0 0 0
6 40 1 0 0 0 0
6 96 1 0 0 0 0
7 40 2 0 0 0 0
8 43 1 0 0 0 0
8 46 1 0 0 0 0
9 44 1 0 0 0 0
9101 1 0 0 0 0
10 45 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 48 1 0 0 0 0
12106 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 22 1 0 0 0 0
14 31 1 0 0 0 0
15 23 1 0 0 0 0
15 49 1 0 0 0 0
16 21 1 0 0 0 0
16 25 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 50 1 0 0 0 0
18 20 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 27 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 24 1 0 0 0 0
21 32 2 0 0 0 0
22 30 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 32 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 26 1 0 0 0 0
24 34 1 0 0 0 0
24 59 1 0 0 0 0
25 28 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 28 1 0 0 0 0
26 35 1 0 0 0 0
26 40 1 0 0 0 0
27 30 1 0 0 0 0
27 62 1 0 0 0 0
28 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 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 36 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 39 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
36 39 1 0 0 0 0
36 41 1 0 0 0 0
36 42 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
38 81 1 0 0 0 0
38 82 1 0 0 0 0
39 83 1 0 0 0 0
39 84 1 0 0 0 0
41 87 1 0 0 0 0
41 88 1 0 0 0 0
41 89 1 0 0 0 0
42 90 1 0 0 0 0
42 91 1 0 0 0 0
42 92 1 0 0 0 0
43 44 1 0 0 0 0
43 93 1 0 0 0 0
44 45 1 0 0 0 0
44 97 1 0 0 0 0
45 47 1 0 0 0 0
45 98 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
46 99 1 0 0 0 0
47100 1 0 0 0 0
48102 1 0 0 0 0
48103 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bS)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-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/C36H58O12/c1-31(2)10-11-36(30(45)46)19(12-31)18-6-7-22-32(3)13-20(40)28(48-29-27(44)26(43)25(42)21(15-37)47-29)35(16-38,17-39)23(32)8-9-33(22,4)34(18,5)14-24(36)41/h6,19-29,37-44H,7-17H2,1-5H3,(H,45,46)/t19-,20-,21+,22+,23+,24+,25+,26-,27+,28-,29-,32+,33+,34+,36+/m0/s1
4.3 InChlKey
HPVWWHYNAAZHQR-KNSUCORESA-N
4.4 Canonical SMILES
CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC(C(C5(CO)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](C3(CO)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
