3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
-5.9638 -0.1033 -1.6328 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1711 -2.6692 0.2152 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7117 -0.1485 2.0308 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9779 2.8943 0.0289 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7647 2.1442 -1.7492 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3141 0.9149 0.2422 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6430 0.0469 -0.8756 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0655 -0.1177 -0.6845 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1652 0.3082 0.5984 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2882 0.2673 0.5344 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1465 1.1619 1.5286 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8665 0.2828 0.5760 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6268 1.4464 1.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8756 -0.1862 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2012 -1.2857 -1.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2840 -0.3142 -2.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0370 1.3852 1.3114 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3999 -0.3864 -0.6857 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1811 0.6709 0.1429 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1494 2.2888 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4778 -0.7331 -0.4489 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5007 -1.8258 -0.8867 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0056 1.1882 -1.8579 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5082 0.9992 1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1961 -0.4450 -1.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0621 -0.9079 1.5638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7979 -1.8766 -0.3996 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3064 -0.1755 1.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4641 1.6966 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6399 0.2119 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7839 -1.1203 1.0771 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6372 -2.0652 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2654 1.9619 -0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5380 -2.4856 -1.6027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3562 -3.0232 1.7455 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9875 -1.0779 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9967 -0.6210 1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7205 1.9902 2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1134 0.2873 2.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7484 2.3896 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1000 1.5938 2.2533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4489 -2.0810 -1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3619 -1.1365 -2.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4405 0.5209 -2.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6389 -1.2151 -2.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6186 1.6090 2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0265 2.3302 0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7035 -0.2214 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6009 2.2608 -1.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1501 3.0741 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0691 2.6510 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3499 -1.2296 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9845 -2.4685 -1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9259 2.1811 -1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0329 1.1088 -2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3928 1.1716 -2.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0225 1.8217 1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5757 0.1534 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7409 -0.7775 -2.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4103 -1.6998 1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0304 -1.3773 1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7022 -0.6141 2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8785 -2.4697 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9678 -1.1917 2.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9314 0.4915 2.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5585 1.6689 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1148 2.1779 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2064 2.3598 1.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2299 0.9620 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1255 0.1234 -0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8819 -0.9169 2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7196 -1.5974 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3887 -0.7843 -2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4678 -1.9509 -1.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9092 -2.4536 -2.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7913 -3.5358 -1.4180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6297 -3.4025 -0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9873 -0.4369 2.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5261 -3.7069 1.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9537 -3.1462 2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0438 3.7375 -0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 73 1 0 0 0 0
2 22 1 0 0 0 0
2 77 1 0 0 0 0
3 28 1 0 0 0 0
3 78 1 0 0 0 0
4 33 1 0 0 0 0
4 81 1 0 0 0 0
5 33 2 0 0 0 0
6 8 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 10 1 0 0 0 0
7 15 1 0 0 0 0
7 23 1 0 0 0 0
8 16 1 0 0 0 0
8 36 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 21 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 25 2 0 0 0 0
15 22 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 25 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 24 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 27 1 0 0 0 0
18 48 1 0 0 0 0
19 24 1 0 0 0 0
19 30 1 0 0 0 0
19 33 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 32 1 0 0 0 0
27 34 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 31 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 32 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 35 2 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H46O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,18,20-24,31-33H,1,8-16H2,2-6H3,(H,34,35)/t18-,20+,21+,22+,23-,24-,26-,27-,28+,29+,30-/m0/s1
4.3 InChlKey
FFMVHFPLIIYYNC-QXIFDOFRSA-N
4.4 Canonical SMILES
CC1C2C3=CCC4C(C3(CCC2(CCC1=C)C(=O)O)C)(CCC5C4(CC(C(C5(C)CO)O)O)C)C
4.5 lsomeric SMILES
C[C@@H]1[C@H]2C3=CC[C@H]4[C@]([C@@]3(CC[C@]2(CCC1=C)C(=O)O)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C
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
