3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
104109 0 1 0 0 0 0 0999 V2000
8.3147 1.4774 0.5972 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4368 -0.6427 2.2352 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7681 0.5869 -2.4264 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6162 0.0388 -0.7142 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2601 -0.1522 1.1463 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1558 0.9438 0.7873 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7406 2.4177 -2.2416 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3291 3.7902 -1.9308 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9669 4.1260 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9241 0.9205 3.4263 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7436 0.1936 -0.4335 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8303 -0.3828 0.5513 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0868 0.5454 0.8773 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7665 -1.0373 -0.8922 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6796 1.0266 -0.4976 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4365 0.8547 -1.6576 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6081 1.7785 -1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0888 1.7275 -0.4402 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2056 -1.7493 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1240 -2.5090 0.2909 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1695 -1.0272 1.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1660 -0.3251 1.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3661 -0.5154 -1.8276 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1770 -1.8203 -0.6093 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8985 1.3050 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5709 -1.4515 -1.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0748 0.8091 0.3463 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5404 0.3363 1.6980 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7365 1.7162 1.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8697 -1.7258 1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5427 -2.1229 -1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8925 -3.9948 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4429 -2.6893 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1852 -4.8318 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6461 1.8793 -1.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0544 3.1514 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1582 -4.1438 -1.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6688 -0.5554 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8750 -6.2724 -0.6206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8452 -4.9052 1.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1679 1.2482 -0.1946 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7891 2.0204 -1.3583 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5362 3.2604 -0.8672 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.7316 2.1159 1.3670 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4699 2.9200 0.2944 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6709 1.6641 2.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2839 -1.2247 0.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8595 0.0937 -1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8406 0.0974 -2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7050 1.4198 -2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2497 2.6731 -0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0132 2.1290 -2.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5292 -2.5104 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 -1.7608 2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9698 -0.2883 2.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8306 -0.6083 2.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2879 -1.2765 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7596 0.4434 -1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0413 -0.3177 -2.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5138 2.1014 0.6773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2304 1.8157 -0.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2848 0.9237 1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2710 -2.3538 -2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3123 -0.9576 -2.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3258 -0.0901 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5364 1.1635 2.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4288 2.6207 1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5780 2.0102 2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9406 1.4680 2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4461 -2.2417 2.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0780 -1.7105 -2.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8726 -2.8703 -2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2618 -2.6747 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2220 -4.4486 0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3703 -4.0766 -1.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0546 -2.6577 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0876 -2.2724 -1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6373 2.3456 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0095 2.4913 -2.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0083 3.6690 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8819 3.1594 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2826 3.7657 -0.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1074 -4.6938 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7463 -4.1855 -2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7788 1.5730 -0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0980 -0.9022 3.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1908 -6.7667 0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4045 -6.2797 -1.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7887 -6.8738 -0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1149 -3.9332 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1757 -5.3893 1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7645 -5.5018 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1234 0.6820 -3.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3645 1.8469 0.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4589 1.3713 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8347 4.0543 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9276 2.7103 1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3331 2.3560 -0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1301 2.9908 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1312 2.5169 2.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4561 1.0098 2.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9522 3.1003 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2097 4.6277 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5415 0.6397 4.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 85 1 0 0 0 0
2 28 1 0 0 0 0
2 86 1 0 0 0 0
3 35 1 0 0 0 0
3 93 1 0 0 0 0
4 38 1 0 0 0 0
4 41 1 0 0 0 0
5 38 2 0 0 0 0
6 41 1 0 0 0 0
6 44 1 0 0 0 0
7 42 1 0 0 0 0
7 99 1 0 0 0 0
8 43 1 0 0 0 0
8102 1 0 0 0 0
9 45 1 0 0 0 0
9103 1 0 0 0 0
10 46 1 0 0 0 0
10104 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 47 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
13 29 1 0 0 0 0
14 19 1 0 0 0 0
14 23 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 27 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 30 2 0 0 0 0
20 24 1 0 0 0 0
20 32 1 0 0 0 0
20 53 1 0 0 0 0
21 30 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 28 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 26 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 26 1 0 0 0 0
24 33 1 0 0 0 0
24 38 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
26 64 1 0 0 0 0
27 28 1 0 0 0 0
27 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
29 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 34 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
33 37 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 37 1 0 0 0 0
34 39 1 0 0 0 0
34 40 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
39 87 1 0 0 0 0
39 88 1 0 0 0 0
39 89 1 0 0 0 0
40 90 1 0 0 0 0
40 91 1 0 0 0 0
40 92 1 0 0 0 0
41 42 1 0 0 0 0
41 94 1 0 0 0 0
42 43 1 0 0 0 0
42 95 1 0 0 0 0
43 45 1 0 0 0 0
43 96 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
44 97 1 0 0 0 0
45 98 1 0 0 0 0
46100 1 0 0 0 0
46101 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] (4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
4.2 InChl
InChI=1S/C36H58O10/c1-31(2)11-13-36(30(44)46-29-27(42)26(41)25(40)22(17-37)45-29)14-12-34(5)19(20(36)15-31)7-8-24-32(3)16-21(39)28(43)33(4,18-38)23(32)9-10-35(24,34)6/h7,20-29,37-43H,8-18H2,1-6H3/t20-,21+,22+,23+,24+,25+,26-,27+,28-,29-,32-,33-,34+,35+,36-/m0/s1
4.3 InChlKey
CJHYKSSBQRABTM-XJWBRSAFSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@H]([C@@H]([C@@]3(C)CO)O)O)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
