3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
103111 0 1 0 0 0 0 0999 V2000
2.0832 -2.9367 -0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5417 1.1932 -0.1813 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7817 0.7780 -0.7802 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3378 0.4415 -1.4856 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1252 2.6008 0.0804 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0512 -1.1144 -0.2708 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9507 -4.4526 0.8854 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9404 2.4221 0.1017 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.5006 1.1199 -0.1948 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4329 -1.5656 1.0211 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1010 -0.1732 -0.0508 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6326 0.0896 -0.1297 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8344 -0.1590 -1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8546 1.0260 0.1657 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1844 0.6104 0.8488 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1661 1.4878 0.2228 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7678 -0.6588 0.1211 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3499 -1.5378 0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6246 -0.9954 0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1521 2.2083 0.8449 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8622 -1.8577 0.4701 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1106 2.5928 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5387 1.7807 -0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2215 -0.7031 0.7094 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3311 1.6224 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6205 0.7983 0.8269 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9718 -0.7663 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5272 0.6279 -0.1178 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9803 0.4470 2.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8484 -0.5063 -1.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3253 -1.5329 0.0144 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1408 3.1057 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3954 1.9334 -2.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7977 0.5147 -0.1371 C 0 0 2 0 0 0 0 0 0 0 0 0
6.6886 -0.9264 0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7798 1.3287 0.6479 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2952 -3.0056 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9849 1.4871 -0.1778 C 0 0 1 0 0 0 0 0 0 0 0 0
8.7420 0.7682 -1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3489 -4.0599 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8524 0.2690 0.0138 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3319 1.5900 0.4116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0885 -4.7684 -1.4975 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1101 1.0706 -0.3254 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.3453 0.4979 0.3693 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.1034 -1.6770 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4328 -1.0150 0.1717 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9673 -1.0995 -1.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6633 0.6641 -2.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1223 1.3957 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3846 1.4436 1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0036 -1.6053 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2108 -2.3046 -0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2807 -1.9957 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7453 -0.9958 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8268 3.0715 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1242 1.9708 1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1406 -2.2256 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4858 3.5318 0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8640 2.7866 -0.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1501 -1.0873 1.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2947 2.1005 -0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2968 2.4392 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0614 0.9990 1.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8858 -0.9120 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6623 -1.5418 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6709 0.6962 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1174 -0.1713 2.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8176 1.4209 2.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8446 0.0129 2.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3079 -1.3821 -1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8648 -0.4148 -1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4360 0.3625 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2379 -1.4827 -1.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5228 3.9684 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1316 3.2920 -0.3794 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2410 3.0897 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0374 1.0185 -2.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7055 2.7414 -2.2755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3587 2.1773 -2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7882 -0.9414 1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5059 -1.5423 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8148 1.1997 1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1323 -3.5486 -0.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3802 -3.4976 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3724 -3.1207 1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9821 1.3778 -2.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3077 -0.1677 -1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6404 0.3995 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3275 2.1506 1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0133 2.0992 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7394 0.5950 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0358 -5.0651 -1.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5237 -4.1167 -2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4966 -5.6680 -1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2716 1.0947 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3486 0.7461 1.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1550 -2.7488 0.2839 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8669 -1.5964 1.5739 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7129 -1.2380 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2205 2.8020 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4068 2.0793 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2682 -1.1099 0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 40 1 0 0 0 0
2 26 1 0 0 0 0
2 34 1 0 0 0 0
3 28 1 0 0 0 0
3 41 1 0 0 0 0
4 34 1 0 0 0 0
4 39 1 0 0 0 0
5 36 1 0 0 0 0
5 38 1 0 0 0 0
6 41 1 0 0 0 0
6 46 1 0 0 0 0
7 40 2 0 0 0 0
8 44 1 0 0 0 0
8101 1 0 0 0 0
9 45 1 0 0 0 0
9102 1 0 0 0 0
10 47 1 0 0 0 0
10103 1 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
22 59 1 0 0 0 0
22 60 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 61 1 0 0 0 0
25 26 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
27 28 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 35 1 0 0 0 0
31 37 1 0 0 0 0
31 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
36 38 1 0 0 0 0
36 83 1 0 0 0 0
37 84 1 0 0 0 0
37 85 1 0 0 0 0
37 86 1 0 0 0 0
38 39 1 0 0 0 0
38 42 1 0 0 0 0
39 87 1 0 0 0 0
39 88 1 0 0 0 0
40 43 1 0 0 0 0
41 44 1 0 0 0 0
41 89 1 0 0 0 0
42 90 1 0 0 0 0
42 91 1 0 0 0 0
42 92 1 0 0 0 0
43 93 1 0 0 0 0
43 94 1 0 0 0 0
43 95 1 0 0 0 0
44 45 1 0 0 0 0
44 96 1 0 0 0 0
45 47 1 0 0 0 0
45 97 1 0 0 0 0
46 47 1 0 0 0 0
46 98 1 0 0 0 0
46 99 1 0 0 0 0
47100 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,1'R,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
4.2 InChl
InChI=1S/C37H56O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h18,20-30,39-41H,8-17H2,1-7H3/t18-,20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,32+,33-,34-,35-,36+,37-/m1/s1
4.3 InChlKey
GCMGJWLOGKSUGX-WUHYQCRDSA-N
4.4 Canonical SMILES
CC1CC2(C3C(O3)(CO2)C)OC4C1C5(C(CC67CC68CCC(C(C8CCC7C5(C4)C)(C)C)OC9C(C(C(CO9)O)O)O)OC(=O)C)C
4.5 lsomeric SMILES
C[C@@H]1C[C@]2([C@H]3[C@](O3)(CO2)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)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
