3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-4.5884 1.7174 -0.2143 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9453 -0.6744 -0.0864 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2415 1.1402 0.8553 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0810 1.3959 -1.6816 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1259 -0.6298 -1.6581 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4262 0.7668 0.2871 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8038 -0.6417 0.5906 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6931 -0.8669 0.0983 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5490 0.3709 0.5597 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9726 0.8481 -1.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2072 -0.0485 -1.0500 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7391 0.9448 1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4483 1.9032 0.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8992 0.5255 0.2002 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7932 -1.7832 0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9515 1.6899 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7390 -1.5041 -0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0910 0.2235 0.3628 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2766 -2.1279 0.8108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7654 -1.1141 -1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5794 -1.0847 1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7809 -2.3178 0.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9364 -0.3730 0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8628 1.3881 1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5004 0.2518 -1.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7177 -0.6813 1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4251 0.4180 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2842 0.5036 -1.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2411 1.8752 -1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8271 0.0731 -1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7050 0.3368 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8594 1.9872 1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3650 2.0131 1.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8418 2.8592 0.2354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4079 -1.9690 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2837 -2.7345 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8792 1.7161 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5543 2.5501 0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2308 -1.7727 -1.8734 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6023 -2.1766 -0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7781 -3.0387 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0778 -2.0626 1.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6157 -0.2083 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0257 -1.8509 -1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7241 -1.5237 -1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5125 -0.9836 2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6365 -1.2802 0.8004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0056 -2.6032 -0.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1085 -3.1657 1.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5163 -1.3065 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4158 0.1528 1.6946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6421 1.4523 2.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6502 2.3612 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9432 2.4106 -0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6009 -1.2359 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7196 1.8673 1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3358 1.4323 -2.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 54 1 0 0 0 0
2 23 1 0 0 0 0
2 55 1 0 0 0 0
3 24 1 0 0 0 0
3 56 1 0 0 0 0
4 25 1 0 0 0 0
4 57 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 23 1 0 0 0 0
15 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 21 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
19 22 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,5R,9S,10R,13R,14R)-14-hydroxy-5,14-bis(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
4.2 InChl
InChI=1S/C20H32O5/c1-17-6-2-7-19(11-21,16(23)24)15(17)5-8-18-9-13(3-4-14(17)18)20(25,10-18)12-22/h13-15,21-22,25H,2-12H2,1H3,(H,23,24)/t13-,14+,15+,17+,18+,19+,20+/m1/s1
4.3 InChlKey
DWSHSMIESAAXBC-XSQBMUMNSA-N
4.4 Canonical SMILES
CC12CCCC(C1CCC34C2CCC(C3)C(C4)(CO)O)(CO)C(=O)O
4.5 lsomeric SMILES
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@H](C3)[C@](C4)(CO)O)(CO)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
