3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
97104 0 1 0 0 0 0 0999 V2000
-6.0936 0.2701 1.0343 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7288 0.6678 -1.2176 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8580 2.3013 -0.1424 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3836 -0.0936 0.8400 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3969 -0.6310 -1.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7925 1.1967 1.6603 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1263 0.0723 0.3847 O 0 0 0 0 0 0 0 0 0 0 0 0
9.7395 -0.0526 -2.5358 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3329 -0.8568 0.3292 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2017 -0.6008 0.3471 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3006 0.3486 0.4767 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5050 -1.1377 1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6807 0.0930 -0.1939 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7187 0.8447 0.2905 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2018 -1.3356 0.2253 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8257 -2.0775 -0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1475 -1.5557 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6378 1.6689 0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3332 -2.3844 -0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6935 -1.2860 -0.2456 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6885 1.8684 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8359 0.9744 0.3535 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1512 0.9778 0.9258 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1134 0.2001 -0.0073 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5435 -1.4799 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5611 0.2938 -1.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0955 -0.0537 0.2283 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1450 -1.6235 1.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7324 -2.2408 0.3859 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7115 2.3992 0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1433 0.7683 2.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2656 -0.1753 0.3376 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1607 -1.7028 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1419 0.5995 -0.9729 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6053 -3.6741 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6678 1.9961 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4090 0.2658 -0.0849 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7493 0.1912 0.6481 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.1011 2.8422 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5927 2.4654 -1.7276 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9235 0.4161 -0.3043 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3954 -0.3096 -2.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7871 -0.4500 -1.5560 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4967 0.4605 1.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3936 -0.4955 2.4340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6761 -2.1710 1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8432 1.0604 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3256 -2.9841 -0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4882 -1.9641 -1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1849 -1.2995 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8103 -2.5952 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2857 2.5149 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4514 1.6996 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6446 -2.5044 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4929 -3.3737 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7131 -1.4797 -1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0356 2.8857 0.5785 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5320 1.7991 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7660 1.0558 1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5340 -1.8694 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2185 -2.1433 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4588 1.3538 -1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6896 -0.2119 -2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4320 -0.0691 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1712 0.2506 -0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7670 -0.9377 2.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4933 -2.6398 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1355 -1.5732 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6045 -2.2651 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7129 2.6391 -0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1273 3.1662 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7398 2.4949 1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8162 -0.2355 2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1445 0.9087 2.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4867 1.4862 2.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1724 0.0721 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5359 -1.9919 -0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8307 -2.1903 0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6149 0.0668 -1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2987 2.8455 0.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6903 -3.7183 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6463 -4.1132 0.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3931 -4.3059 0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2242 1.2917 -0.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8485 -0.7769 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2843 2.4151 1.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0399 3.0289 0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5780 3.8303 0.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9680 3.4804 -1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9968 1.8460 -2.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0081 1.4781 -0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2213 0.6990 -2.5517 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2847 -0.9942 -3.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9882 -1.4976 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6574 1.1302 2.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8622 0.1918 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5773 0.8813 -2.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 32 1 0 0 0 0
2 24 1 0 0 0 0
2 34 1 0 0 0 0
3 22 1 0 0 0 0
3 80 1 0 0 0 0
4 27 1 0 0 0 0
4 37 1 0 0 0 0
5 37 1 0 0 0 0
5 42 1 0 0 0 0
6 38 1 0 0 0 0
6 95 1 0 0 0 0
7 41 1 0 0 0 0
7 96 1 0 0 0 0
8 43 1 0 0 0 0
8 97 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
11 18 1 0 0 0 0
11 44 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
13 26 1 0 0 0 0
14 21 1 0 0 0 0
14 23 1 0 0 0 0
14 47 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 28 1 0 0 0 0
16 19 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 25 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 21 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 24 1 0 0 0 0
20 29 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
22 24 1 0 0 0 0
22 59 1 0 0 0 0
23 27 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
25 27 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 33 1 0 0 0 0
29 35 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
34 36 1 0 0 0 0
34 79 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
36 39 1 0 0 0 0
36 40 2 0 0 0 0
37 38 1 0 0 0 0
37 84 1 0 0 0 0
38 41 1 0 0 0 0
38 85 1 0 0 0 0
39 86 1 0 0 0 0
39 87 1 0 0 0 0
39 88 1 0 0 0 0
40 89 1 0 0 0 0
40 90 1 0 0 0 0
41 43 1 0 0 0 0
41 91 1 0 0 0 0
42 43 1 0 0 0 0
42 92 1 0 0 0 0
42 93 1 0 0 0 0
43 94 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5R)-2-[[(1S,2R,3S,4R,7R,9S,12R,14S,17R,18R,19R,21R,22R)-2-hydroxy-3,8,8,17,19-pentamethyl-22-prop-1-en-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosan-9-yl]oxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C35H54O8/c1-17(2)26-20-14-18(3)27-31(6)12-13-34-16-33(34)11-10-23(41-28-25(38)24(37)19(36)15-40-28)30(4,5)21(33)8-9-22(34)32(31,7)29(39)35(27,42-20)43-26/h18-29,36-39H,1,8-16H2,2-7H3/t18-,19-,20-,21+,22+,23+,24+,25-,26-,27-,28+,29-,31-,32-,33-,34+,35+/m1/s1
4.3 InChlKey
CVBALRXHSITZGC-PVGNLWKZSA-N
4.4 Canonical SMILES
CC1CC2C(OC3(C1C4(CCC56CC57CCC(C(C7CCC6C4(C3O)C)(C)C)OC8C(C(C(CO8)O)O)O)C)O2)C(=C)C
4.5 lsomeric SMILES
C[C@@H]1C[C@@H]2[C@H](O[C@]3([C@H]1[C@]4(CC[C@@]56C[C@@]57CC[C@@H](C([C@@H]7CC[C@H]6[C@@]4([C@H]3O)C)(C)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)O2)C(=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
