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
-8.5004 -1.3460 0.7399 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9914 -0.5040 -2.2232 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4361 -0.0428 -0.7382 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1231 0.1351 1.1540 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0013 -0.9733 0.7207 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5176 -2.4037 -2.2964 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1049 -3.7923 -2.0547 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7975 -4.1650 0.7269 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8232 -0.9856 3.3437 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9159 -0.1685 -0.3372 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9774 0.4050 0.6772 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2313 -0.5191 1.0217 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9421 1.0618 -0.8049 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8546 -0.9820 -0.3469 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6379 -0.8148 -1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8088 -1.7339 -1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3492 1.7571 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2671 -1.6697 -0.2677 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9836 2.5090 0.3510 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2863 1.0335 1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2906 0.3491 1.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1654 0.5438 -1.7718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0116 1.8237 -0.5803 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0620 -1.2911 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3724 1.4742 -1.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2230 -0.7423 0.5391 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9877 1.7261 1.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8659 -1.7042 1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6650 -0.3051 1.8899 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7303 2.1608 -1.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7538 4.0002 0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2788 2.6865 -0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0494 4.8301 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8655 -1.8026 -1.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2327 -3.0998 0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9956 4.1467 -1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5100 0.5480 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6950 6.2346 -0.6379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7268 5.0014 1.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9922 -1.2611 -0.2445 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5858 -2.0221 -1.4299 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3364 -3.2716 -0.9690 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5827 -2.1550 1.2744 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2952 -2.9497 0.1775 C 0 0 1 0 0 0 0 0 0 0 0 0
6.5468 -1.7213 2.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4380 1.2546 0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0376 -0.0419 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0499 -0.0491 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9222 -1.3796 -2.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4462 -2.6369 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2390 -2.0707 -2.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4177 2.5038 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9610 1.7671 2.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0752 0.2861 2.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9359 0.5995 2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4198 1.3039 1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5605 -0.4213 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2660 0.3604 -2.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4320 -0.9221 1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6728 -2.0905 0.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4085 -1.7956 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0662 2.3843 -2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0963 0.9831 -2.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4101 0.1794 -0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5416 2.2305 2.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6918 -1.9974 2.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0481 -1.4708 2.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5808 -2.6054 1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3583 0.4103 2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6467 -1.1522 2.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2913 1.7606 -2.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4287 2.7128 -0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0656 2.9067 -2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1033 4.4506 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2079 4.0895 -0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9110 2.2724 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8980 2.6511 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2558 -2.4165 -2.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8642 -2.2535 -1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0235 -3.1220 1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4877 -3.7208 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2005 -3.5997 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9471 4.6913 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5643 4.1964 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0599 -0.7057 1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2094 6.1812 -1.6189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5921 6.8547 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0101 6.7518 0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0569 5.5047 1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0167 4.0480 1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6344 5.6100 1.1772 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3751 -0.5877 -3.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1950 -1.8612 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2470 -1.3693 -2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6368 -4.0654 -0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7851 -2.7511 1.7387 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1536 -2.3854 -0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9144 -2.9797 -1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0130 -2.5824 2.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3270 -1.0661 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7256 -3.1021 -2.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0450 -4.6671 1.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4561 -0.7163 4.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 85 1 0 0 0 0
2 34 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 24 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 21 1 0 0 0 0
12 28 1 0 0 0 0
13 17 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 18 1 0 0 0 0
14 47 1 0 0 0 0
15 16 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 19 1 0 0 0 0
17 27 2 0 0 0 0
18 26 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 23 1 0 0 0 0
19 31 1 0 0 0 0
19 52 1 0 0 0 0
20 27 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 29 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 25 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 25 1 0 0 0 0
23 32 1 0 0 0 0
23 37 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 29 1 0 0 0 0
26 64 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
31 75 1 0 0 0 0
32 36 1 0 0 0 0
32 76 1 0 0 0 0
32 77 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 78 1 0 0 0 0
34 79 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
36 83 1 0 0 0 0
36 84 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
38 88 1 0 0 0 0
39 89 1 0 0 0 0
39 90 1 0 0 0 0
39 91 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] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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)13-15-36(30(43)45-29-28(42)27(41)26(40)22(18-37)44-29)16-14-34(5)20(21(36)17-31)7-8-24-32(3)11-10-25(39)33(4,19-38)23(32)9-12-35(24,34)6/h7,21-29,37-42H,8-19H2,1-6H3/t21-,22+,23+,24+,25-,26+,27-,28+,29-,32-,33-,34+,35+,36-/m0/s1
4.3 InChlKey
WJMMBVSOQPALFO-DLQTVUGOSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)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]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)CO)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
