3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 83 0 1 0 0 0 0 0999 V2000
-1.3442 3.8224 -0.4048 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9436 -1.5416 1.0055 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4044 -1.0383 -1.4571 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3034 0.4708 -2.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0838 3.4386 -1.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5936 -0.9053 -1.5090 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4898 0.2044 -0.0732 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0945 -2.8076 -2.7378 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6104 -0.4363 -0.6892 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0552 0.2845 1.0013 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4150 0.9392 0.9075 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1808 1.7876 0.8178 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6800 -0.7395 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3007 0.7601 -0.2717 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8335 2.4928 -0.4496 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6624 0.2339 -0.8112 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2580 -0.3323 -1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6488 -0.1379 2.3877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6184 1.5858 -0.0598 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9927 -0.8046 -0.0851 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4572 -0.8366 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7447 0.4305 0.4299 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6624 2.5906 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9911 2.2666 0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1897 -0.5199 -0.1941 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6263 -1.9750 0.6483 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9205 1.5443 1.0778 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8451 -0.1518 1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1674 1.9896 -0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7210 -3.0891 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4282 -0.3903 0.6858 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2080 0.4901 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5396 -0.0852 2.8662 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7808 -2.3351 -1.6563 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9866 -1.6954 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2253 -1.8616 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5557 -0.6487 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1530 -3.0000 0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9932 1.0318 1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9542 2.4134 1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2119 -1.5952 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5646 -1.1870 -0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7036 0.6319 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2739 2.0331 -1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2552 0.3303 -1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4171 -1.2312 -1.7794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9558 0.5832 3.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4365 -0.2486 2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1094 -1.0981 2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2585 1.4351 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1523 -1.8173 -0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1403 -0.8266 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2523 0.8879 -0.4325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8220 3.2740 0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4836 2.4190 -0.8633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5776 -1.3392 0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1035 -2.2791 1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6198 2.2944 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3493 1.1750 1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7547 2.2699 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8511 1.8260 -1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5669 2.8627 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2355 4.2094 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6227 -3.6934 -0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8217 -3.7109 -0.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7706 1.1112 -2.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2362 0.2161 1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5079 0.3527 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1980 1.5618 1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9886 0.0154 1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2785 -0.6637 3.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5652 -0.5269 3.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5544 0.9423 3.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7886 -1.0875 -2.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4552 -2.4169 1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0692 -2.6756 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7023 -3.7963 1.4157 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4241 -3.4240 -0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 63 1 0 0 0 0
2 26 1 0 0 0 0
2 28 1 0 0 0 0
3 20 1 0 0 0 0
3 34 1 0 0 0 0
4 16 1 0 0 0 0
4 66 1 0 0 0 0
5 23 2 0 0 0 0
6 25 1 0 0 0 0
6 74 1 0 0 0 0
7 31 1 0 0 0 0
7 37 1 0 0 0 0
8 34 2 0 0 0 0
9 37 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 25 1 0 0 0 0
14 29 1 0 0 0 0
14 43 1 0 0 0 0
15 23 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 21 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 26 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
22 53 1 0 0 0 0
24 27 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 31 1 0 0 0 0
25 56 1 0 0 0 0
26 30 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 32 1 0 0 0 0
28 33 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 34 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 35 1 0 0 0 0
31 67 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
35 36 2 0 0 0 0
35 75 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
38 76 1 0 0 0 0
38 77 1 0 0 0 0
38 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,7R,10S,13R,15R,16S,17R,18R)-1,15-dihydroxy-17-[(1S,2S)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-9,9,18-trimethyl-4,8-dioxapentacyclo[11.7.0.03,7.03,10.016,18]icosane-5,14-dione
4.2 InChl
InChI=1S/C29H40O9/c1-13-10-16(36-25(13)34)22(31)14(2)20-21-24(33)23(32)15-6-7-17-26(3,4)37-18-11-19(30)38-29(17,18)12-28(15,35)9-8-27(20,21)5/h10,14-18,20-22,24,31,33,35H,6-9,11-12H2,1-5H3/t14-,15-,16-,17-,18+,20+,21+,22-,24+,27+,28-,29+/m0/s1
4.3 InChlKey
ZYIRQQCRXRFTJA-JVGKYBHDSA-N
4.4 Canonical SMILES
CC1=C[C@H](OC1=O)[C@H]([C@@H](C)[C@@H]2[C@H]3[C@@]2(CC[C@@]4(C[C@@]56[C@@H](CC[C@H]4C(=O)[C@@H]3O)C(O[C@@H]5CC(=O)O6)(C)C)O)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
