3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
102107 0 1 0 0 0 0 0999 V2000
-4.9317 1.1809 -0.3906 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1706 -0.7431 2.5645 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6901 -1.4779 0.9948 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1987 2.0927 -0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7951 1.6054 -1.7517 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4710 -1.0873 -0.4834 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4128 1.6966 0.8690 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4534 -0.2988 0.1376 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4390 -2.9762 0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3750 -3.6081 -0.4612 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8010 1.4971 0.2516 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6189 1.4157 -0.9605 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8360 0.7905 -0.7762 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2342 1.5898 0.4779 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0401 0.5006 0.5565 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0363 1.8350 1.5620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7695 1.9299 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3332 2.4836 1.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6177 -0.1301 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9906 -0.8218 -0.6628 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5001 0.3922 -1.7418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5851 0.4897 -2.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1398 1.2005 1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0122 0.0528 0.1087 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5385 0.8803 -0.3156 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3443 2.8363 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4639 0.4343 1.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6026 2.7289 -1.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9939 0.7104 -1.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9551 -0.0837 -1.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9253 -2.2964 -0.1290 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5418 -0.6839 1.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3781 -0.6485 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3427 -2.9305 -0.0673 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1064 3.3748 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2796 1.7826 2.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2895 -2.0652 0.7711 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2990 1.3174 -0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9796 -3.1599 -0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3400 -4.3528 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7185 0.1429 0.1933 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1895 0.5386 0.0649 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1112 -0.5884 0.5313 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.2119 -2.1760 0.0706 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7124 -1.9245 -0.0955 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7693 -3.4465 -0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6031 -0.1930 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1710 0.5889 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6419 2.4924 2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8651 0.9295 2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2188 3.4869 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7686 2.6225 2.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3623 -0.9071 -1.6968 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3680 -0.6107 -1.3146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1723 0.3274 -2.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0114 -0.2350 -2.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6979 1.3820 -2.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3959 2.1644 0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7910 1.4606 2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3849 -0.0891 0.1831 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5592 3.4862 -0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8520 3.4318 0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0547 2.6805 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3752 -0.4541 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1801 1.0754 2.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1638 2.7280 -2.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4471 3.6171 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5361 2.8992 -2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2203 1.5973 -2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5339 -0.1035 -2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4112 -0.5177 -2.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5288 -2.2976 0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8629 -0.6868 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0586 -0.0778 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7449 -2.9867 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4831 4.1044 0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1489 3.6193 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9964 3.5428 -0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8389 2.5310 2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0479 0.7918 2.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3635 1.9262 2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9650 -2.0511 1.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2949 -2.5046 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9687 -2.7472 -1.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3511 -3.2524 -2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8724 -4.1661 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8402 -4.3872 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8370 -5.0551 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3632 -4.7213 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8629 -1.5037 3.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4457 0.0465 1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3976 2.9172 -0.5158 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4203 0.8173 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1153 -0.6539 1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9461 -2.2765 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9905 -1.9149 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3560 1.9225 0.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2732 -4.3337 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9550 -3.3707 -1.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0102 -1.0382 0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3664 -3.7662 -0.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1135 -4.4171 -0.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 41 1 0 0 0 0
2 32 1 0 0 0 0
2 90 1 0 0 0 0
3 32 2 0 0 0 0
4 38 1 0 0 0 0
4 92 1 0 0 0 0
5 38 2 0 0 0 0
6 41 1 0 0 0 0
6 44 1 0 0 0 0
7 42 1 0 0 0 0
7 97 1 0 0 0 0
8 43 1 0 0 0 0
8100 1 0 0 0 0
9 45 1 0 0 0 0
9101 1 0 0 0 0
10 46 1 0 0 0 0
10102 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
11 26 1 0 0 0 0
12 13 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 22 1 0 0 0 0
13 47 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 48 1 0 0 0 0
15 19 1 0 0 0 0
15 23 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 25 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 20 1 0 0 0 0
19 30 2 0 0 0 0
20 24 1 0 0 0 0
20 31 1 0 0 0 0
20 53 1 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 30 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 27 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 27 1 0 0 0 0
24 33 1 0 0 0 0
24 38 1 0 0 0 0
25 29 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 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
31 34 1 0 0 0 0
31 39 1 0 0 0 0
31 72 1 0 0 0 0
33 37 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 37 1 0 0 0 0
34 40 1 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
39 84 1 0 0 0 0
39 85 1 0 0 0 0
39 86 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 42 1 0 0 0 0
41 91 1 0 0 0 0
42 43 1 0 0 0 0
42 93 1 0 0 0 0
43 45 1 0 0 0 0
43 94 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
44 95 1 0 0 0 0
45 96 1 0 0 0 0
46 98 1 0 0 0 0
46 99 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-1,2,6b,9,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a,6a-dicarboxylic acid
4.2 InChl
InChI=1S/C36H56O10/c1-18-9-14-35(30(41)42)15-16-36(31(43)44)20(25(35)19(18)2)7-8-23-33(5)12-11-24(32(3,4)22(33)10-13-34(23,36)6)46-29-28(40)27(39)26(38)21(17-37)45-29/h7,18-19,21-29,37-40H,8-17H2,1-6H3,(H,41,42)(H,43,44)/t18-,19+,21-,22+,23-,24+,25+,26-,27+,28-,29+,33+,34-,35+,36-/m1/s1
4.3 InChlKey
AXNXSFBKZQIMPF-ZZZTYRQWSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)C)C)C2C1C)C(=O)O)C(=O)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)[C@@H]2[C@H]1C)C(=O)O)C(=O)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
