3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
2.3449 2.1430 2.2000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9115 -1.0025 -3.1749 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9068 1.3144 1.0148 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3650 1.3454 -0.1494 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4168 0.9422 1.9183 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2058 -0.7041 0.5832 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9313 2.0225 -1.1309 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5018 -0.3663 -1.8435 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5129 -2.2592 0.3412 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8980 -2.6429 2.5072 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2256 0.1821 -0.7705 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7496 -0.2661 -0.8167 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3596 -0.5518 0.5997 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1382 1.3725 0.2579 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4979 -0.2210 1.8158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6174 1.0189 1.6874 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8865 -2.0074 0.7157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0985 -1.4107 -1.8222 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2061 2.1882 0.2353 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0595 -2.0268 -0.2627 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7953 0.7158 -2.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5427 -1.9424 -1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7082 0.1670 0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3054 -1.0122 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5435 2.6188 -1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5368 1.4568 -2.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7590 -0.7514 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1199 3.4645 1.0966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3808 1.4177 0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0594 -0.4589 0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5410 0.6401 0.2465 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5241 0.6702 -0.9237 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7540 -0.1922 -0.6390 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3391 -1.4600 1.0135 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3532 -1.5758 -0.1270 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8359 -2.8282 1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2725 0.6166 -1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8782 2.1023 -0.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1382 -0.1252 2.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8492 -1.0776 2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7842 0.8816 2.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1204 -2.7557 0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2413 -2.2192 1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4213 -2.2544 -1.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7015 -2.9018 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.1083 -2.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5671 1.3944 -2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5609 -2.9481 -2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2215 -1.3501 -2.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5309 -1.4795 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3776 -1.7965 -1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7468 -0.7340 -0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2160 3.3410 -1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4937 3.1653 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3538 0.7464 -2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6892 1.8628 -3.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7301 4.0876 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0276 4.0719 0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0207 3.2418 2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5507 1.9623 3.1330 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0932 -1.7705 -3.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7792 -1.1811 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4363 0.5002 0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9661 1.1531 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0314 0.3435 -1.8471 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4268 0.3064 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7813 -0.9585 1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9356 -2.1669 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3705 2.3327 -0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3238 -3.3434 0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6527 -3.4561 1.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9240 -0.7922 -2.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8832 -1.7496 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5861 -3.5248 2.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 60 1 0 0 0 0
2 18 1 0 0 0 0
2 61 1 0 0 0 0
3 23 2 0 0 0 0
4 29 1 0 0 0 0
4 31 1 0 0 0 0
5 29 2 0 0 0 0
6 31 1 0 0 0 0
6 34 1 0 0 0 0
7 32 1 0 0 0 0
7 69 1 0 0 0 0
8 33 1 0 0 0 0
8 72 1 0 0 0 0
9 35 1 0 0 0 0
9 73 1 0 0 0 0
10 36 1 0 0 0 0
10 74 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 21 1 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 44 1 0 0 0 0
19 25 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 22 1 0 0 0 0
20 27 1 0 0 0 0
20 45 1 0 0 0 0
21 26 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 27 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 30 2 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 32 1 0 0 0 0
31 64 1 0 0 0 0
32 33 1 0 0 0 0
32 65 1 0 0 0 0
33 35 1 0 0 0 0
33 66 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
34 67 1 0 0 0 0
35 68 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,3R,4S,5R,9S,10S,11S,13S)-3,11-dihydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
4.2 InChl
InChI=1S/C26H38O10/c1-11-12-7-13(28)20-24(2)5-4-6-25(3,19(24)14(29)9-26(20,8-12)21(11)33)23(34)36-22-18(32)17(31)16(30)15(10-27)35-22/h12-20,22,27-32H,1,4-10H2,2-3H3/t12-,13+,14-,15-,16-,17+,18-,19+,20+,22+,24-,25-,26+/m1/s1
4.3 InChlKey
OIMCIPSRGXJJFP-OHHFPUJUSA-N
4.4 Canonical SMILES
CC12CCCC(C1C(CC34C2C(CC(C3)C(=C)C4=O)O)O)(C)C(=O)OC5C(C(C(C(O5)CO)O)O)O
4.5 lsomeric SMILES
C[C@@]12CCC[C@@]([C@H]1[C@@H](C[C@]34[C@H]2[C@H](C[C@H](C3)C(=C)C4=O)O)O)(C)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)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
