3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 97 0 1 0 0 0 0 0999 V2000
-5.9827 1.5643 1.0490 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3781 2.6869 0.1252 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1731 -1.6907 0.8140 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3223 -1.9595 -0.2218 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0568 -0.3242 1.2572 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4765 -0.5022 0.2815 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2809 4.6115 0.3957 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1277 3.1770 0.9134 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9529 2.4477 1.3823 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0596 0.8091 2.0662 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4828 -3.9571 0.4913 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7547 -3.0434 -2.2156 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2255 -2.2804 0.8773 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0339 -0.5139 -1.1617 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8043 0.8490 -0.4345 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5224 -0.7402 -0.7677 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7266 0.4282 -0.2953 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5922 1.4291 -0.7105 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1668 0.6520 -1.0206 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1821 1.0142 -0.6447 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0428 1.6920 -0.8170 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0015 -1.5080 -0.5934 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4466 -1.0120 -0.8325 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3307 2.4450 0.0108 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5895 0.8058 -0.4269 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3308 0.1067 -0.0771 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3944 -1.8100 -1.4706 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6887 0.7492 -0.1039 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8702 2.7187 0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1703 3.3945 -0.3251 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8752 -0.4466 -2.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8551 2.2380 -0.2030 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6714 3.1336 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3707 1.1003 -2.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8440 1.0709 1.0632 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3149 -0.5166 -0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8260 -1.6667 -0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3445 1.8401 -1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8967 -3.2301 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2419 0.4786 1.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9414 0.4016 2.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4091 -2.9728 1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6633 -3.0312 -0.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5681 -1.5423 1.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5702 -3.0120 2.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9178 -4.2228 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2043 -1.8612 3.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8649 0.7013 0.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5430 -0.9538 0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6945 0.3564 0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6548 1.6758 -1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3332 0.6781 -2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8453 2.2080 -1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0949 -2.4575 -1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6294 -0.9981 -1.9097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3230 2.2969 1.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3960 -0.7654 -0.7390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4040 -1.6540 -2.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4760 0.1014 -0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1375 3.6485 -1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1089 -0.0924 -3.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0153 -1.4391 -3.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5936 0.2222 -3.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7526 2.6436 -0.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8212 3.9983 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6410 3.5296 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2966 0.1151 -2.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6314 1.7487 -2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3559 1.4889 -2.4604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4380 -2.5637 -0.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8543 2.8180 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3927 1.5107 -2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3807 1.9926 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0655 3.2511 -0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8653 -3.4467 -0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5725 -3.9643 -1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9165 -3.4005 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2721 0.6405 3.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9387 -0.6897 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9140 0.7684 2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3740 4.3959 1.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1804 2.5316 2.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4172 -2.3882 3.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7666 -4.0403 3.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3493 -2.6683 3.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2590 -5.0384 -0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9637 -4.5241 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7081 -3.9977 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6338 -1.1124 3.6872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1167 -1.8938 3.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6086 -2.8420 3.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
1 32 1 0 0 0 0
2 21 1 0 0 0 0
2 74 1 0 0 0 0
3 22 1 0 0 0 0
3 42 1 0 0 0 0
4 23 1 0 0 0 0
4 43 1 0 0 0 0
5 26 1 0 0 0 0
5 44 1 0 0 0 0
6 36 1 0 0 0 0
6 40 1 0 0 0 0
7 30 1 0 0 0 0
7 81 1 0 0 0 0
8 29 2 0 0 0 0
9 35 1 0 0 0 0
9 82 1 0 0 0 0
10 40 2 0 0 0 0
11 42 2 0 0 0 0
12 43 2 0 0 0 0
13 44 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 21 1 0 0 0 0
15 48 1 0 0 0 0
16 19 1 0 0 0 0
16 27 1 0 0 0 0
16 49 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
17 23 1 0 0 0 0
17 50 1 0 0 0 0
18 29 1 0 0 0 0
18 51 1 0 0 0 0
19 21 1 0 0 0 0
19 25 1 0 0 0 0
19 52 1 0 0 0 0
20 24 1 0 0 0 0
20 26 1 0 0 0 0
20 34 1 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
24 30 1 0 0 0 0
24 33 1 0 0 0 0
24 56 1 0 0 0 0
25 35 1 0 0 0 0
25 36 1 0 0 0 0
25 38 1 0 0 0 0
26 28 1 0 0 0 0
26 57 1 0 0 0 0
27 37 1 0 0 0 0
27 39 1 0 0 0 0
27 58 1 0 0 0 0
28 32 1 0 0 0 0
28 59 1 0 0 0 0
29 30 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 33 1 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
35 40 1 0 0 0 0
35 41 1 0 0 0 0
36 37 2 0 0 0 0
37 70 1 0 0 0 0
38 71 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
39 75 1 0 0 0 0
39 76 1 0 0 0 0
39 77 1 0 0 0 0
41 78 1 0 0 0 0
41 79 1 0 0 0 0
41 80 1 0 0 0 0
42 45 1 0 0 0 0
43 46 1 0 0 0 0
44 47 1 0 0 0 0
45 83 1 0 0 0 0
45 84 1 0 0 0 0
45 85 1 0 0 0 0
46 86 1 0 0 0 0
46 87 1 0 0 0 0
46 88 1 0 0 0 0
47 89 1 0 0 0 0
47 90 1 0 0 0 0
47 91 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2S,4R,5S,7S,9S,10R,11S,12S,13S,14R,15R,16S,17S,22S,23S,24R,25R)-10,14-diacetyloxy-4,22,25-trihydroxy-11,15,17,22,23-pentamethyl-3,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-13-yl] acetate
4.2 InChl
InChI=1S/C34H44O13/c1-11-9-17-33(7,34(8,42)30(41)47-17)22-19(11)32(6)20(25(22)40)18-21(27(43-12(2)35)29(32)45-14(4)37)31(5)15(23(38)24(18)39)10-16-26(46-16)28(31)44-13(3)36/h9,11,15-16,18-23,25-29,38,40,42H,10H2,1-8H3/t11-,15-,16+,18+,19+,20-,21-,22+,23-,25-,26+,27+,28+,29+,31+,32-,33+,34-/m1/s1
4.3 InChlKey
HLKOGABKYAJUAW-SCSBSKQGSA-N
4.4 Canonical SMILES
C[C@@H]1C=C2[C@@]([C@H]3[C@H]1[C@@]4([C@@H]([C@H]3O)[C@H]5[C@H]([C@@H]([C@@H]4OC(=O)C)OC(=O)C)[C@@]6([C@H](C[C@H]7[C@@H]([C@@H]6OC(=O)C)O7)[C@H](C5=O)O)C)C)([C@](C(=O)O2)(C)O)C
4.5 lsomeric SMILES
-
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
