3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
102108 0 1 0 0 0 0 0999 V2000
-3.2683 -2.2845 2.0593 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8713 -0.7682 0.3187 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9836 0.6647 -2.7941 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1215 -1.4811 -2.5372 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2506 -4.2014 0.7821 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4952 -1.6572 -0.7299 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3563 -1.4282 1.2314 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9791 1.5594 0.4412 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2770 -0.7793 -1.1712 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9635 1.5565 -0.5545 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4297 3.9972 -0.7691 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4301 3.8243 0.6017 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7479 -1.5171 -0.3059 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5657 -1.5207 1.0800 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8169 -0.8124 0.7672 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2702 -1.7358 -0.3158 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9274 -0.4562 -0.7350 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8075 -2.0115 -0.2291 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9083 -1.9588 -1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4318 -2.6421 -1.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4890 -0.5836 1.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5822 0.1689 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6168 -0.3974 2.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9978 -0.8928 1.8024 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4490 -0.7475 0.3665 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9761 0.8016 0.4221 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0179 -1.1772 -1.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9682 0.1465 -0.5876 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3846 -2.8157 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3644 -2.8347 1.8935 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2958 -0.3820 -1.8806 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9691 0.1666 1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3369 0.7114 -1.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1389 -2.9902 0.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9341 2.3367 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4555 -2.4340 -1.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1494 1.0997 -0.9292 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3099 2.9949 0.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4836 2.0419 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6050 -1.0535 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3964 3.3769 2.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4280 4.2896 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3903 0.4106 -0.2962 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.9150 0.3011 -0.3115 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5601 1.5910 -0.8184 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4465 2.7787 -0.1382 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9764 2.8157 -0.1137 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8409 3.9290 0.6598 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5096 0.1391 0.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2212 -0.7554 -0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4975 -2.6232 -2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6612 -1.0910 -2.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9325 -2.8115 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2737 -3.6336 -0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3335 0.4636 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2030 -0.6607 2.9961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7659 -1.2315 2.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0531 0.3637 2.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5945 -0.2869 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0505 0.1659 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4064 0.6646 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5733 -1.4968 -2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3568 -2.0852 -1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0693 -2.6155 1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9394 -3.3719 -0.4875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6434 -3.5322 0.6225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4300 -3.7345 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5927 -2.8688 2.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0996 -2.9592 2.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9807 -1.0383 -2.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4779 0.6088 2.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0955 0.3898 -2.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0276 1.5493 -1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4314 1.1414 -1.1460 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1617 2.7748 0.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6366 2.5803 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5460 -2.5019 -1.4679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0985 -3.4186 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9033 1.7207 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0603 0.5606 -1.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7513 1.4358 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3828 2.6198 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6074 0.2596 -3.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6126 4.0926 2.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3630 3.8382 2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2823 2.4995 2.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6011 4.9745 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4098 4.0800 -1.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3633 4.8172 -0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9992 0.4623 -1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5377 -1.7723 -3.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2912 0.0499 0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9177 -2.4346 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4562 1.6797 -1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0668 2.8429 -1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3412 2.8547 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9454 -0.5792 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1361 3.8710 1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1382 4.9004 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0886 1.4601 0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0995 3.9789 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0657 4.5620 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 34 1 0 0 0 0
2 25 1 0 0 0 0
2 43 1 0 0 0 0
3 31 1 0 0 0 0
3 83 1 0 0 0 0
4 36 1 0 0 0 0
4 91 1 0 0 0 0
5 34 2 0 0 0 0
6 40 1 0 0 0 0
6 93 1 0 0 0 0
7 40 2 0 0 0 0
8 43 1 0 0 0 0
8 46 1 0 0 0 0
9 44 1 0 0 0 0
9 97 1 0 0 0 0
10 45 1 0 0 0 0
10100 1 0 0 0 0
11 47 1 0 0 0 0
11101 1 0 0 0 0
12 48 1 0 0 0 0
12102 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
13 29 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 21 1 0 0 0 0
14 30 1 0 0 0 0
15 23 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
16 50 1 0 0 0 0
17 22 1 0 0 0 0
17 27 1 0 0 0 0
17 33 1 0 0 0 0
18 25 1 0 0 0 0
18 34 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 24 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 26 1 0 0 0 0
22 32 2 0 0 0 0
23 32 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 25 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
26 28 1 0 0 0 0
26 35 1 0 0 0 0
26 61 1 0 0 0 0
27 31 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 31 1 0 0 0 0
28 37 1 0 0 0 0
28 40 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
35 38 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
36 77 1 0 0 0 0
36 78 1 0 0 0 0
37 39 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
38 39 1 0 0 0 0
38 41 1 0 0 0 0
38 42 1 0 0 0 0
39 81 1 0 0 0 0
39 82 1 0 0 0 0
41 84 1 0 0 0 0
41 85 1 0 0 0 0
41 86 1 0 0 0 0
42 87 1 0 0 0 0
42 88 1 0 0 0 0
42 89 1 0 0 0 0
43 44 1 0 0 0 0
43 90 1 0 0 0 0
44 45 1 0 0 0 0
44 92 1 0 0 0 0
45 47 1 0 0 0 0
45 94 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
46 95 1 0 0 0 0
47 96 1 0 0 0 0
48 98 1 0 0 0 0
48 99 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2R,5R,6S,8R,9R,14S,18R,19R,21S,24R)-8-hydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-23-oxo-24-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-22-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-15-ene-9-carboxylic acid
4.2 InChl
InChI=1S/C36H54O12/c1-31(2)10-11-35(29(43)44)18(12-31)17-6-7-21-32(3)13-19-27(48-28-26(42)25(41)24(40)20(15-37)46-28)36(16-38,30(45)47-19)22(32)8-9-33(21,4)34(17,5)14-23(35)39/h6,18-28,37-42H,7-16H2,1-5H3,(H,43,44)/t18-,19-,20+,21+,22+,23+,24+,25-,26+,27-,28-,32+,33+,34+,35+,36+/m0/s1
4.3 InChlKey
RZWPRKFVZJSOTK-XIJXPKJSSA-N
4.4 Canonical SMILES
CC1(CCC2(C(C1)C3=CCC4C(C3(CC2O)C)(CCC5C4(CC6C(C5(C(=O)O6)CO)OC7C(C(C(C(O7)CO)O)O)O)C)C)C(=O)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)(C[C@H]6[C@@H]([C@@]3(C(=O)O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)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
