3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
100105 0 1 0 0 0 0 0999 V2000
0.2564 -1.0423 0.3523 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3327 5.9190 1.4662 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7574 -1.6696 -3.3490 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0443 0.2946 -2.2283 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8581 -1.9311 2.3985 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8096 -1.7930 -2.1482 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4167 -3.7201 -0.9545 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0752 1.3237 -0.8435 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0983 2.3610 0.3432 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1644 3.6474 0.2079 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8056 -0.0500 -0.3335 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2790 3.1360 -0.1554 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3906 1.0563 -1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2069 0.2798 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2528 2.3097 -1.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4353 4.1997 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3159 -0.7781 0.2211 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5478 2.6643 0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8623 -1.0976 -1.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0946 4.3505 1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2942 -1.6861 -1.0314 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8288 1.8905 -2.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8778 -2.2283 -1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3733 4.8697 1.3408 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4897 1.5001 0.7173 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7122 4.6822 -0.8077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0231 -0.7221 0.8371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9968 5.4127 1.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3196 -1.5711 1.5486 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3173 -2.8389 -0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3979 -2.6726 1.6274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8129 3.4864 -0.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4150 5.2426 -1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2708 -3.5950 0.4008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7394 -0.8888 -2.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8079 -2.0583 1.7158 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1682 -3.5070 2.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1109 -1.6487 1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3978 -1.9046 0.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3937 -2.5054 1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7131 -2.8227 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1388 -2.1506 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5022 -3.7869 1.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3881 -2.4507 -1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7513 -4.0873 0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1943 -3.4191 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6519 1.8330 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5329 2.4125 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9777 0.5356 -0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4221 0.4621 -2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2588 1.9698 -1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9061 2.8964 -2.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2729 -0.2354 0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9950 3.4593 0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5402 3.0240 1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8793 -1.5461 -1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1242 -0.6215 -2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0578 4.8183 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0852 3.6009 2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7040 1.2538 -2.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4482 2.8598 -2.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9013 2.0117 -1.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5537 -2.8687 -0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8574 -2.8685 -2.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6351 4.1204 2.1009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4885 1.6969 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8019 4.6894 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3422 4.5256 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4448 5.7089 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9547 -0.0886 1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4919 -1.6575 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0269 5.7870 2.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7626 6.2960 1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4469 -0.8745 2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3511 -2.0498 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3348 -2.4533 -1.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1634 -3.5671 -1.7320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8987 2.6809 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6461 4.1774 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9762 3.0527 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3465 4.7676 -2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3350 5.8398 -1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5948 5.9546 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3289 -4.1561 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0709 -4.3463 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9004 -1.4176 2.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0581 -1.4470 0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5711 -2.8412 1.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1779 -3.9764 2.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9131 -4.3058 2.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2366 -2.8831 3.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2104 5.5139 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0433 -1.1709 -4.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4649 -1.6097 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2543 -2.8035 2.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5438 -1.3764 -0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1706 -4.3169 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3693 -4.8440 1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1235 -1.1614 -2.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8313 -4.4113 -0.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 38 1 0 0 0 0
2 24 1 0 0 0 0
2 92 1 0 0 0 0
3 35 1 0 0 0 0
3 93 1 0 0 0 0
4 35 2 0 0 0 0
5 38 2 0 0 0 0
6 44 1 0 0 0 0
6 99 1 0 0 0 0
7 46 1 0 0 0 0
7100 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 47 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 19 1 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 48 1 0 0 0 0
13 15 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 17 1 0 0 0 0
14 25 2 0 0 0 0
15 51 1 0 0 0 0
15 52 1 0 0 0 0
16 24 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 21 1 0 0 0 0
17 29 1 0 0 0 0
17 53 1 0 0 0 0
18 25 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 23 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 28 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 23 1 0 0 0 0
21 30 1 0 0 0 0
21 35 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
24 28 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
27 70 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 31 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 34 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
31 34 1 0 0 0 0
31 36 1 0 0 0 0
31 37 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
33 83 1 0 0 0 0
34 84 1 0 0 0 0
34 85 1 0 0 0 0
36 86 1 0 0 0 0
36 87 1 0 0 0 0
36 88 1 0 0 0 0
37 89 1 0 0 0 0
37 90 1 0 0 0 0
37 91 1 0 0 0 0
38 39 1 0 0 0 0
39 40 2 0 0 0 0
39 94 1 0 0 0 0
40 41 1 0 0 0 0
40 95 1 0 0 0 0
41 42 2 0 0 0 0
41 43 1 0 0 0 0
42 44 1 0 0 0 0
42 96 1 0 0 0 0
43 45 2 0 0 0 0
43 97 1 0 0 0 0
44 46 2 0 0 0 0
45 46 1 0 0 0 0
45 98 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-6a-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxymethyl]-10-hydroxy-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C39H54O7/c1-34(2)17-18-38(33(44)45)19-20-39(23-46-32(43)12-8-24-7-10-27(40)28(41)21-24)25(26(38)22-34)9-11-30-36(5)15-14-31(42)35(3,4)29(36)13-16-37(30,39)6/h7-10,12,21,26,29-31,40-42H,11,13-20,22-23H2,1-6H3,(H,44,45)/b12-8+/t26-,29-,30+,31-,36-,37+,38-,39-/m0/s1
4.3 InChlKey
IZCSLJUDQLFLNO-YYGQYJBBSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)COC(=O)C=CC6=CC(=C(C=C6)O)O)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)COC(=O)/C=C/C6=CC(=C(C=C6)O)O)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
