3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 96 0 1 0 0 0 0 0999 V2000
-4.6350 -1.5160 -0.5424 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5300 -1.5130 1.8419 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0028 -0.3637 -3.0104 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0504 -2.4261 0.4011 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1380 2.0800 -1.1145 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7196 1.0207 0.1393 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0228 1.5656 0.4135 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3280 1.2168 -0.8039 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8022 0.8417 -0.7104 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2878 0.5986 0.7591 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9406 0.6990 0.5455 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5183 0.6363 0.6354 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8684 1.9102 1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2473 1.2604 1.8022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0183 0.2105 -0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9951 0.4378 -1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5054 -0.2026 -0.5502 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0010 0.8090 -2.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2598 1.2971 1.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3596 0.5576 0.5201 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0537 -0.1425 -0.5986 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5265 0.4286 -1.9210 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5876 2.9483 -0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5860 1.7294 1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5300 2.7198 -1.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4191 0.3664 -1.7699 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7920 -1.7582 -0.6208 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7952 -0.7037 1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9582 -0.1571 1.8963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9047 -0.3926 1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1944 2.0177 0.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3057 -2.0132 -0.3697 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7339 -1.5476 1.0360 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5493 1.2226 -0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9770 -2.1961 0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3280 -2.3487 -1.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7663 -3.4642 -0.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5066 -2.1708 0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5162 -3.6577 0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8414 -0.2196 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6480 -0.3637 0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0580 2.9931 1.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3172 1.7523 2.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1480 0.4387 2.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8903 1.9922 2.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6392 -0.6018 -1.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6783 0.8564 -2.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8905 0.1443 -1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0031 1.7831 -2.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4453 0.0948 -2.7167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4720 0.6412 2.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7996 2.1725 2.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1454 -0.0991 -0.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9261 1.4343 -2.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3434 2.8595 -0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1932 3.6015 -0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0535 3.5083 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3875 2.5274 0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1969 2.1996 1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3966 3.3248 -0.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5214 2.9569 -1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8394 3.0801 -1.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9852 0.1649 -2.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0789 -0.4978 2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6200 -1.2431 1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3293 -1.4082 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5061 0.2767 2.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0339 -0.0911 2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0743 -0.8211 2.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5133 0.1504 2.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0592 2.6334 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8364 2.5891 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2788 1.9054 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8643 -1.4188 -1.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7988 -1.2860 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6608 -2.3804 1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4880 -3.4313 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8489 -1.8886 -2.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2491 -2.2277 -2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6773 0.0413 -3.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2096 -4.1577 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8293 -3.5648 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6526 -3.7837 -1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1608 -3.3848 0.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9289 -2.6982 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8525 -2.6876 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0033 -1.2001 0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8974 -4.1854 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4221 -3.6962 0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8186 -4.1879 1.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8932 2.5208 -1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 35 1 0 0 0 0
2 29 1 0 0 0 0
2 35 1 0 0 0 0
3 22 1 0 0 0 0
3 80 1 0 0 0 0
4 27 1 0 0 0 0
4 84 1 0 0 0 0
5 34 1 0 0 0 0
5 91 1 0 0 0 0
6 34 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 25 1 0 0 0 0
9 18 1 0 0 0 0
9 40 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 41 1 0 0 0 0
12 21 1 0 0 0 0
12 29 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 17 1 0 0 0 0
15 26 2 0 0 0 0
16 22 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 20 1 0 0 0 0
17 27 1 0 0 0 0
17 48 1 0 0 0 0
18 26 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 24 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 24 1 0 0 0 0
20 30 1 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
27 32 1 0 0 0 0
27 36 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 33 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 33 1 0 0 0 0
32 37 1 0 0 0 0
32 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
35 38 1 0 0 0 0
35 39 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
36 79 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
38 85 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
39 88 1 0 0 0 0
39 89 1 0 0 0 0
39 90 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4R,5S,10R,11R,14R,15S,18S,21R,22R,23S)-4,22-dihydroxy-2,7,7,10,14,15,21,22-octamethyl-6,8-dioxahexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-24-ene-18-carboxylic acid
4.2 InChl
InChI=1S/C33H52O6/c1-19-11-14-33(26(35)36)16-15-30(6)20(24(33)32(19,8)37)9-10-23-28(4)17-21(34)25-29(5,18-38-27(2,3)39-25)22(28)12-13-31(23,30)7/h9,19,21-25,34,37H,10-18H2,1-8H3,(H,35,36)/t19-,21-,22-,23-,24-,25-,28+,29+,30-,31-,32-,33+/m1/s1
4.3 InChlKey
IZOHEKFGZPQWLJ-IIDQBFDUSA-N
4.4 Canonical SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C6C5(COC(O6)(C)C)C)O)C)C)C2C1(C)O)C)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(C[C@H]([C@@H]6[C@]5(COC(O6)(C)C)C)O)C)C)[C@@H]2[C@]1(C)O)C)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
