3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 79 0 1 0 0 0 0 0999 V2000
-2.0049 1.5077 -0.7068 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0084 -3.2173 0.9646 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9514 -0.2127 -1.8940 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1474 -1.2718 1.1307 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8897 -1.6607 -2.2987 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7378 1.2791 -0.6251 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6789 2.2833 1.5237 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6689 1.7560 -1.6864 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2598 0.3745 0.4162 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6040 -0.8839 0.5595 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5835 -0.0468 1.0645 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9318 -0.7404 -0.2038 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7565 0.4128 0.4676 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4965 1.5214 1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3337 -2.0409 0.2422 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7061 -1.5615 0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6304 0.9044 0.4471 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7539 0.8458 -0.9692 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9013 1.7133 0.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1850 0.5838 -0.1834 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7098 -2.0609 -0.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9113 -0.8089 -0.2232 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0806 -1.9103 -0.9117 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9291 0.2586 -0.0142 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9845 2.0399 1.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0704 1.2609 -1.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0975 1.5003 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3308 -0.7049 -0.8236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6850 -0.3636 1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5650 1.4600 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1040 0.4588 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0285 -0.8359 0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0276 1.0077 -0.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6408 -0.2205 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5899 -1.9995 1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9532 -0.6276 -0.9751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8740 -1.0064 1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5468 0.0564 2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7071 -0.4564 -1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9190 0.1288 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0436 2.4696 1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5974 1.3124 2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3490 -2.2894 -0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0136 -2.1028 1.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4394 -1.8054 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0817 1.5677 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7924 2.1165 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4005 2.4923 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8340 -2.4511 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1264 -2.8029 -0.8089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6042 -2.8712 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7364 -0.4631 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7372 2.7240 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1131 2.6734 1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3266 1.6781 2.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3087 0.7969 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0106 1.2427 -2.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8108 2.3213 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2971 -0.6143 -1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8984 -1.6176 -0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6530 -3.8961 0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9221 0.1734 -2.7856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8887 0.3448 1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1333 -1.2019 1.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5555 -2.1534 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1733 2.2596 0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1753 0.4673 -0.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3919 -2.4090 -2.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6414 -2.1996 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5265 -1.8026 2.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0171 -2.9066 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7545 0.0299 -0.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2276 -1.6605 -0.7472 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9074 -0.5609 -2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 61 1 0 0 0 0
3 18 1 0 0 0 0
3 62 1 0 0 0 0
4 22 1 0 0 0 0
4 65 1 0 0 0 0
5 23 1 0 0 0 0
5 68 1 0 0 0 0
6 24 1 0 0 0 0
6 33 1 0 0 0 0
7 27 2 0 0 0 0
8 33 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 37 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 39 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 40 1 0 0 0 0
14 19 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
15 43 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 25 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 26 1 0 0 0 0
20 27 1 0 0 0 0
21 23 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 28 1 0 0 0 0
23 51 1 0 0 0 0
24 29 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 32 1 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
30 31 2 0 0 0 0
30 66 1 0 0 0 0
31 67 1 0 0 0 0
32 34 2 0 0 0 0
32 35 1 0 0 0 0
33 34 1 0 0 0 0
34 36 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3S,5S,6R,8S,9R,12S,13R,18R,19R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-3,8,18,19-tetrahydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-15-en-14-one
4.2 InChl
InChI=1S/C28H38O8/c1-13-10-21(35-23(32)14(13)2)26(4)18-12-17(29)22-15-11-20(31)28(34)8-5-6-19(30)25(28,3)16(15)7-9-27(18,22)24(33)36-26/h5-6,15-18,20-22,24,29,31,33-34H,7-12H2,1-4H3/t15-,16+,17+,18-,20-,21-,22-,24+,25+,26-,27+,28+/m1/s1
4.3 InChlKey
UGYOZPGRLBJJDW-RMOYLLKGSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC(C1)C2(C3CC(C4C3(CCC5C4CC(C6(C5(C(=O)C=CC6)C)O)O)C(O2)O)O)C)C
4.5 lsomeric SMILES
CC1=C(C(=O)O[C@H](C1)[C@]2([C@H]3C[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@]6([C@@]5(C(=O)C=CC6)C)O)O)[C@H](O2)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
