3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
98103 0 1 0 0 0 0 0999 V2000
4.3812 -0.5757 0.0158 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1944 2.8595 0.6521 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9477 1.5662 2.0553 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4087 -2.8741 0.2474 O 0 0 0 0 0 0 0 0 0 0 0 0
12.4551 0.7122 -0.1809 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2007 1.0226 -0.0400 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3795 -0.2106 0.4981 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1533 0.0363 0.8656 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6008 0.4631 -0.6780 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8179 0.7449 -0.3727 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3646 1.7971 -1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0897 2.0643 -0.7017 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3351 -0.4078 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3889 0.8366 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8570 -0.5790 0.3032 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1793 -0.9850 1.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8404 -1.3505 1.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4830 1.6462 -1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5994 0.7087 -0.1261 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5117 2.0258 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9631 1.3092 -1.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9593 -0.5914 -0.1083 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6597 -1.0418 1.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3336 0.8301 2.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3658 -1.2949 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3482 -0.4554 -1.9139 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2407 -1.8147 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1105 0.4605 -0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7608 -2.0511 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8999 1.2918 -1.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9452 1.8622 0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4333 -0.7644 -1.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5258 1.7303 0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0082 -3.1817 -1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3634 -2.4927 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9701 -1.7916 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4305 -1.5742 0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9924 -0.5335 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4286 -0.2065 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3388 -1.1882 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8405 1.0771 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6982 -0.8778 0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1999 1.3875 -0.5746 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1288 0.4101 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3164 -0.9015 -0.3537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6043 0.0822 -1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8452 2.7542 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3213 1.2462 -2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5620 2.5637 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1357 2.7786 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1903 -0.8110 1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0379 -0.5569 2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8111 -2.0164 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5549 -2.0200 0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4802 -1.8239 1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4539 2.4900 -0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0790 2.0352 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1852 1.6133 1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6154 2.3521 1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9606 2.9527 0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0658 0.6214 -2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4832 2.2267 -1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7201 -1.1997 -0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2100 -1.6505 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4642 0.6432 2.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3818 1.9095 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2495 0.5620 2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6670 -2.3331 1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7148 -0.8042 2.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2754 -0.7094 -2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7316 0.0219 -2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8771 -1.4063 -1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7666 -2.7096 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8324 -1.7172 -1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6088 0.3538 0.6420 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5837 1.3320 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6500 2.3370 -1.9620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4730 0.6765 -2.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9908 1.2119 -1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0188 2.0230 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4610 2.8379 0.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8387 1.5409 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5223 -0.8969 -1.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1199 -0.5694 -2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5330 -4.1151 -1.3655 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0797 -3.3762 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6031 -2.9262 -2.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4388 -2.6816 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2344 -1.7440 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8956 -3.4190 1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1582 3.5340 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9742 -2.3098 0.8769 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3950 0.1575 -0.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0514 -2.2078 0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1292 1.8501 -0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4126 -1.6492 0.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5292 2.3926 -0.8240 H 0 0 0 0 0 0 0 0 0 0 0 0
12.9518 -0.0806 0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 36 1 0 0 0 0
2 33 1 0 0 0 0
2 91 1 0 0 0 0
3 33 2 0 0 0 0
4 36 2 0 0 0 0
5 44 1 0 0 0 0
5 98 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 45 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 46 1 0 0 0 0
11 12 1 0 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
12 49 1 0 0 0 0
12 50 1 0 0 0 0
13 15 1 0 0 0 0
13 23 2 0 0 0 0
14 22 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
15 51 1 0 0 0 0
16 23 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 25 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 21 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
19 33 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
22 25 1 0 0 0 0
22 63 1 0 0 0 0
23 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
26 72 1 0 0 0 0
27 29 1 0 0 0 0
27 73 1 0 0 0 0
27 74 1 0 0 0 0
28 32 1 0 0 0 0
28 75 1 0 0 0 0
28 76 1 0 0 0 0
29 32 1 0 0 0 0
29 34 1 0 0 0 0
29 35 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
31 82 1 0 0 0 0
32 83 1 0 0 0 0
32 84 1 0 0 0 0
34 85 1 0 0 0 0
34 86 1 0 0 0 0
34 87 1 0 0 0 0
35 88 1 0 0 0 0
35 89 1 0 0 0 0
35 90 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 92 1 0 0 0 0
38 39 1 0 0 0 0
38 93 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 94 1 0 0 0 0
41 43 2 0 0 0 0
41 95 1 0 0 0 0
42 44 2 0 0 0 0
42 96 1 0 0 0 0
43 44 1 0 0 0 0
43 97 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]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/C39H54O5/c1-34(2)20-22-39(33(42)43)23-21-37(6)27(28(39)24-34)13-14-30-36(5)18-17-31(35(3,4)29(36)16-19-38(30,37)7)44-32(41)15-10-25-8-11-26(40)12-9-25/h8-13,15,28-31,40H,14,16-24H2,1-7H3,(H,42,43)/b15-10+/t28-,29-,30+,31-,36-,37+,38+,39-/m0/s1
4.3 InChlKey
PSKOYUFGDWKJBO-CEDKKCENSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C=CC6=CC=C(C=C6)O)C)C)C2C1)C)C(=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)C)(C)C)OC(=O)/C=C/C6=CC=C(C=C6)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
