3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
105112 0 1 0 0 0 0 0999 V2000
6.4415 1.0209 0.0896 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1298 0.6485 -0.2827 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2191 -1.6456 -0.6907 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9687 0.7056 1.8731 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8073 1.8947 -0.8900 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3550 -1.1145 0.7212 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3525 0.9220 1.3689 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3826 0.7686 -2.1480 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.1486 -1.5348 0.0451 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8040 -0.4728 -1.1666 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5612 -0.2619 0.2490 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9661 0.0290 0.2278 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2680 -0.4666 -1.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5530 0.9273 0.1706 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9013 0.6114 0.8634 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4518 1.4822 0.3455 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4280 -0.7874 0.3893 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0243 -1.5304 0.9827 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9390 -0.9361 0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9189 2.2444 0.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5294 -1.8610 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3943 2.5054 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8745 1.6754 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9228 -0.7779 0.8914 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0739 1.5112 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3088 0.7283 0.8964 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3262 -0.8026 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8481 0.6331 0.3432 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7507 0.7379 2.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3871 -0.9828 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9575 -1.6378 0.1340 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8548 1.5373 -1.8338 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4070 3.0952 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4100 -1.2020 0.4289 C 0 0 2 0 0 0 0 0 0 0 0 0
7.5961 0.3176 0.5508 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7920 -3.1327 0.4299 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7990 0.5899 -0.3451 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7308 -0.5042 -1.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1601 0.2997 0.6362 C 0 0 2 0 0 0 0 0 0 0 0 0
10.1209 -0.8628 -1.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8152 -0.1849 -2.5896 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4616 1.0152 0.2589 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1218 0.4047 -0.9844 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8255 -1.7054 -0.4906 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1721 -1.1228 -0.9081 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.4314 -1.1379 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3428 -1.6406 0.8688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1322 0.2123 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4592 -1.4814 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7753 1.0846 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5824 1.6509 1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6703 -1.4646 2.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5175 -2.4092 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6219 -1.9785 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9823 -0.7274 1.9605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6075 3.0750 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7204 2.2355 1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8168 -2.0438 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6841 -2.8261 0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7234 3.5196 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2270 2.4802 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9346 -1.1098 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0992 1.6821 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0436 2.5044 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5262 1.0421 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3176 -1.1485 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9915 -1.4893 0.8005 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9355 0.9083 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5685 0.2691 2.9671 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7340 1.7908 2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8256 0.2888 2.7835 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7409 -1.9811 -1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0071 -0.2537 -1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3813 -0.9164 -1.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8143 -1.5225 -0.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8482 1.7210 -2.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1763 2.2615 -2.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5487 0.5399 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8263 3.8714 -0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3760 3.2989 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4466 3.2106 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7980 -1.7176 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8170 -3.5006 0.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5520 -3.7216 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8896 -3.3367 1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7199 0.4746 0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9004 0.6273 1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5130 0.1212 2.5019 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0667 -1.7054 -2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7793 -1.1852 -1.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5891 -0.0154 -2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7002 -1.0655 -3.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2141 0.6340 -3.1973 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8060 0.0917 -2.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7459 2.5204 -0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2557 2.0765 0.0736 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0956 0.8786 -1.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0697 -1.5834 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9271 -2.7785 -0.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4347 -1.5514 -1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9449 1.3935 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4554 0.5066 -2.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0375 -1.2274 1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3209 -2.7329 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3662 -1.3166 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 35 1 0 0 0 0
2 28 1 0 0 0 0
2 39 1 0 0 0 0
3 34 1 0 0 0 0
3 38 1 0 0 0 0
4 35 1 0 0 0 0
4 88 1 0 0 0 0
5 37 1 0 0 0 0
5 95 1 0 0 0 0
6 39 1 0 0 0 0
6 44 1 0 0 0 0
7 42 1 0 0 0 0
7101 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
9 46 1 0 0 0 0
10 46 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
13 48 1 0 0 0 0
13 49 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
14 50 1 0 0 0 0
15 17 1 0 0 0 0
15 25 1 0 0 0 0
15 29 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
16 51 1 0 0 0 0
17 21 1 0 0 0 0
17 24 1 0 0 0 0
17 30 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 27 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 22 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 28 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
24 26 1 0 0 0 0
24 31 1 0 0 0 0
24 62 1 0 0 0 0
25 26 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
27 28 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 34 1 0 0 0 0
31 36 1 0 0 0 0
31 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
34 35 1 0 0 0 0
34 82 1 0 0 0 0
35 37 1 0 0 0 0
36 83 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
37 38 1 0 0 0 0
37 86 1 0 0 0 0
38 40 1 0 0 0 0
38 41 1 0 0 0 0
39 42 1 0 0 0 0
39 87 1 0 0 0 0
40 89 1 0 0 0 0
40 90 1 0 0 0 0
40 91 1 0 0 0 0
41 92 1 0 0 0 0
41 93 1 0 0 0 0
41 94 1 0 0 0 0
42 43 1 0 0 0 0
42 96 1 0 0 0 0
43 45 1 0 0 0 0
43 97 1 0 0 0 0
44 45 1 0 0 0 0
44 98 1 0 0 0 0
44 99 1 0 0 0 0
45100 1 0 0 0 0
46 47 1 0 0 0 0
47103 1 0 0 0 0
47104 1 0 0 0 0
47105 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,4R,5R,6S)-6-[[(1S,2S,5R,7S,10R,12S,15R,16R,17S,18R,21R,22R,24S)-21,22-dihydroxy-1,6,6,15,17,20,20-heptamethyl-19,23-dioxaheptacyclo[13.10.0.02,12.05,10.010,12.016,24.018,22]pentacosan-7-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
4.2 InChl
InChI=1S/C37H58O10/c1-18-25-20(46-37(42)28(18)47-32(5,6)30(37)41)15-34(8)23-10-9-22-31(3,4)24(11-12-35(22)17-36(23,35)14-13-33(25,34)7)45-29-27(40)26(39)21(16-43-29)44-19(2)38/h18,20-30,39-42H,9-17H2,1-8H3/t18-,20-,21+,22-,23-,24-,25-,26-,27+,28+,29-,30+,33+,34-,35+,36-,37-/m0/s1
4.3 InChlKey
YRPYTXUCVFTUJD-SEDNGTKLSA-N
4.4 Canonical SMILES
C[C@H]1[C@H]2[C@H](C[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)OC(=O)C)O)O)C)C)O[C@]8([C@@H]1OC([C@H]8O)(C)C)O
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
