3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
108113 0 1 0 0 0 0 0999 V2000
4.5037 0.6155 0.5838 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4429 1.9890 -1.3787 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3500 1.8039 0.6131 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7859 -1.6760 0.2572 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8710 -1.3007 -0.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5189 -3.7102 -1.0863 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3777 -3.9667 -0.2902 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8126 2.2243 1.6485 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1998 1.0719 -0.3358 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0302 1.0998 -0.6109 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2821 0.5312 0.6465 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1792 1.1083 0.9840 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2889 0.1107 -0.9475 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9026 1.6586 -0.3131 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0665 1.2192 -1.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4905 1.7585 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3879 0.8611 -1.5305 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1218 -0.2115 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2370 0.4884 1.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9806 -0.0913 1.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5093 -0.8440 0.0902 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1941 0.7619 -2.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3467 -0.0604 -0.9499 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5301 2.5455 -0.3036 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0971 0.4821 0.3792 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5492 0.0845 -2.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1063 2.2106 2.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4765 0.1335 1.7258 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6131 -0.0154 1.5496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8005 -1.2721 -1.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3441 -1.1460 1.3617 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6744 -0.7883 -1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6906 -1.8570 1.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9439 3.0246 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1015 1.9481 -1.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4875 -1.0892 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6929 1.3319 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4554 -3.3150 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5139 -1.8922 2.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2291 -0.3771 -0.1398 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7351 -0.2260 0.1022 C 0 0 1 0 0 0 0 0 0 0 0 0
7.5178 -1.3455 -0.5909 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4062 -2.7215 -0.4931 C 0 0 1 0 0 0 0 0 0 0 0 0
6.9199 -2.7164 -0.2590 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7720 -4.0380 -0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1964 2.1863 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7089 3.4112 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1006 -0.5216 0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5515 2.6892 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0760 2.2483 -2.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3930 0.6277 -2.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5010 -0.2178 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9367 1.0991 -2.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3638 1.4808 2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8058 -0.1576 2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8502 -0.9819 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5738 -0.3590 2.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2941 -1.8279 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6639 0.7891 -2.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4152 1.8030 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3287 2.5713 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9096 3.0475 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7191 3.1827 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8773 -0.3477 -0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1095 0.6602 -3.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3920 -0.9028 -2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3360 1.8376 2.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0836 2.5830 2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4764 3.0739 1.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6956 0.8986 2.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9415 -0.7809 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2020 -0.2426 2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2016 -1.1872 -2.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6337 -1.9316 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2066 -1.8221 -0.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7574 -1.7878 2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5350 -0.2233 1.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4625 -1.7322 -1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3033 -0.2150 -1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9988 3.2560 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3650 3.9038 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8696 2.9211 1.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0265 1.0384 -2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6088 2.7682 -2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1702 2.1894 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8506 -0.1418 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3841 -1.6561 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9028 -3.8732 1.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8864 -3.3860 -0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4077 -3.8332 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9812 -2.4331 3.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4783 -2.3892 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7176 -0.8808 2.7536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0179 -0.2387 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6785 2.8929 -1.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9189 -0.2826 1.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5428 -1.1936 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1723 -2.5708 -1.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1488 -2.9746 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4764 1.1764 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9208 -4.2043 1.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1797 -4.8863 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8733 -1.4419 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3173 -3.4919 -2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9937 -4.8113 0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9490 3.7698 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9250 4.1954 0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6281 3.1802 -0.7725 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 40 1 0 0 0 0
2 37 1 0 0 0 0
2 95 1 0 0 0 0
3 37 2 0 0 0 0
4 40 1 0 0 0 0
4 43 1 0 0 0 0
5 42 1 0 0 0 0
5103 1 0 0 0 0
6 44 1 0 0 0 0
6104 1 0 0 0 0
7 45 1 0 0 0 0
7105 1 0 0 0 0
8 46 2 0 0 0 0
9 41 1 0 0 0 0
9 46 1 0 0 0 0
9100 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 24 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 48 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
12 27 1 0 0 0 0
13 18 1 0 0 0 0
13 22 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 49 1 0 0 0 0
15 17 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 25 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 21 1 0 0 0 0
18 29 2 0 0 0 0
19 29 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 28 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 23 1 0 0 0 0
21 31 1 0 0 0 0
21 58 1 0 0 0 0
22 26 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 26 1 0 0 0 0
23 32 1 0 0 0 0
23 37 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
25 28 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 33 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
32 36 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
33 36 1 0 0 0 0
33 38 1 0 0 0 0
33 39 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
35 85 1 0 0 0 0
36 86 1 0 0 0 0
36 87 1 0 0 0 0
38 88 1 0 0 0 0
38 89 1 0 0 0 0
38 90 1 0 0 0 0
39 91 1 0 0 0 0
39 92 1 0 0 0 0
39 93 1 0 0 0 0
40 41 1 0 0 0 0
40 94 1 0 0 0 0
41 42 1 0 0 0 0
41 96 1 0 0 0 0
42 44 1 0 0 0 0
42 97 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
43 98 1 0 0 0 0
44 99 1 0 0 0 0
45101 1 0 0 0 0
45102 1 0 0 0 0
46 47 1 0 0 0 0
47106 1 0 0 0 0
47107 1 0 0 0 0
47108 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,6aS,6bR,8aS,10S,12aR,14bR)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C38H61NO8/c1-21(41)39-28-30(43)29(42)24(20-40)46-31(28)47-27-12-13-35(6)25(34(27,4)5)11-14-37(8)26(35)10-9-22-23-19-33(2,3)15-17-38(23,32(44)45)18-16-36(22,37)7/h9,23-31,40,42-43H,10-20H2,1-8H3,(H,39,41)(H,44,45)/t23-,24-,25-,26-,27+,28-,29-,30-,31+,35+,36-,37-,38+/m1/s1
4.3 InChlKey
VRFWJSCLROXBBW-DQGIIKRDSA-N
4.4 Canonical SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2CC[C@]3([C@@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@@H]5CC(CC6)(C)C)C(=O)O)C)C)C)CO)O)O
4.5 lsomeric SMILES
-
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
