3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
103108 0 1 0 0 0 0 0999 V2000
7.7540 1.5503 1.8969 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0953 -4.0305 -1.4206 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3563 0.2227 -0.7954 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0944 -0.0770 1.1162 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0652 0.7672 0.6971 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6472 2.7576 -2.0190 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3801 3.8166 -1.7193 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2059 3.7179 1.0491 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9734 0.3224 3.2530 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3014 0.4531 -0.3992 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3758 -0.3120 0.4655 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7273 0.4523 0.8391 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2284 -0.6463 -0.9725 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2821 1.1279 -0.4616 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0064 1.2169 -1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6834 -1.5109 0.1811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2229 2.0345 -1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7133 1.7878 -0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6917 -2.1894 0.0924 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6968 -1.0231 1.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0696 0.0706 -1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7344 -1.4869 -0.8259 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7681 -0.6108 1.3422 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1151 -0.8322 -2.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5436 1.5136 0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3765 -1.6537 1.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6440 0.9610 0.6036 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5362 1.4765 1.9841 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1771 -0.4831 0.7519 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8981 -1.6175 -1.9899 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6090 -3.7259 -0.1281 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8683 -2.4503 -1.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9860 -4.4286 0.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1821 -3.4877 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3644 1.7501 -1.7553 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6725 3.2739 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3965 -0.3730 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0825 -4.8397 1.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1182 -5.7162 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0617 1.2933 -0.1684 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6952 2.1467 -1.2670 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5963 3.2323 -0.6779 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7938 1.7908 1.3772 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5521 2.6523 0.3648 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7408 1.1067 2.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7337 -1.1202 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4150 0.2939 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2979 1.8828 -2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3675 0.5252 -2.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6334 2.5085 -2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9184 2.8514 -0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0894 -2.1245 1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5087 -0.3282 2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3573 -1.8039 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4479 0.5128 -2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3284 0.9034 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4326 -1.6294 1.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8361 -0.5793 2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8527 -0.2357 -2.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7959 -1.6046 -2.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8474 1.0646 1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2088 2.1532 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9649 2.1992 -0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9519 -2.2533 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6647 0.9554 0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0724 2.4070 1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4849 1.7668 2.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9449 1.0771 2.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8687 -1.0355 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2066 -0.9794 -0.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3477 -1.0928 -2.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1794 -2.2961 -2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6651 -2.2497 -1.5336 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1137 -4.1537 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5685 -2.9862 -2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7948 -1.9293 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4929 -2.9542 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0565 -4.0747 -0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3674 2.1930 -1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7799 2.3107 -2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4657 0.7224 -2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6876 3.6769 0.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1660 3.4301 1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1606 3.8902 -0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2985 -5.5588 1.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0487 -5.3094 1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9769 -3.9757 2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2734 -6.3912 -0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1564 -5.4945 -1.7942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0349 -6.2621 -0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3597 1.0005 2.4225 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8716 -4.0921 -1.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3533 1.9035 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2589 1.5162 -1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0000 4.0472 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0844 2.3964 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3281 2.0602 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1309 3.3193 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4286 0.4357 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3169 1.8360 2.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9094 3.1123 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5271 4.2416 1.5079 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5955 -0.1068 3.8647 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 91 1 0 0 0 0
2 31 1 0 0 0 0
2 92 1 0 0 0 0
3 37 1 0 0 0 0
3 40 1 0 0 0 0
4 37 2 0 0 0 0
5 40 1 0 0 0 0
5 43 1 0 0 0 0
6 41 1 0 0 0 0
6 98 1 0 0 0 0
7 42 1 0 0 0 0
7101 1 0 0 0 0
8 44 1 0 0 0 0
8102 1 0 0 0 0
9 45 1 0 0 0 0
9103 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 46 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
12 28 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 17 1 0 0 0 0
14 18 1 0 0 0 0
14 47 1 0 0 0 0
15 17 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 19 1 0 0 0 0
16 26 2 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 27 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 22 1 0 0 0 0
19 31 1 0 0 0 0
19 52 1 0 0 0 0
20 26 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 55 1 0 0 0 0
21 56 1 0 0 0 0
22 24 1 0 0 0 0
22 32 1 0 0 0 0
22 37 1 0 0 0 0
23 29 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 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 64 1 0 0 0 0
27 29 1 0 0 0 0
27 65 1 0 0 0 0
28 66 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
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 33 1 0 0 0 0
31 74 1 0 0 0 0
32 34 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 34 1 0 0 0 0
33 38 1 0 0 0 0
33 39 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
36 82 1 0 0 0 0
36 83 1 0 0 0 0
36 84 1 0 0 0 0
38 85 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
39 88 1 0 0 0 0
39 89 1 0 0 0 0
39 90 1 0 0 0 0
40 41 1 0 0 0 0
40 93 1 0 0 0 0
41 42 1 0 0 0 0
41 94 1 0 0 0 0
42 44 1 0 0 0 0
42 95 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
43 96 1 0 0 0 0
44 97 1 0 0 0 0
45 99 1 0 0 0 0
45100 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-1,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
4.2 InChl
InChI=1S/C36H58O9/c1-31(2)14-16-36(30(43)45-29-27(41)26(40)25(39)20(18-37)44-29)17-15-34(6)19(24(36)28(31)42)8-9-22-33(5)12-11-23(38)32(3,4)21(33)10-13-35(22,34)7/h8,20-29,37-42H,9-18H2,1-7H3/t20-,21+,22-,23+,24-,25-,26+,27-,28+,29+,33+,34-,35-,36+/m1/s1
4.3 InChlKey
BPRNBIVVHNFCPZ-SKCKXSBFSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1O)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C
4.5 lsomeric SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4[C@@H](C(CC5)(C)C)O)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)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
