3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
108115 0 1 0 0 0 0 0999 V2000
7.3138 -0.3842 -0.0070 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2507 1.4361 -1.2476 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3675 -0.8975 0.6306 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5463 -3.0819 -1.0636 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7744 1.3637 1.2048 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5433 0.8486 0.3629 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1625 -1.4577 2.8343 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3095 0.7595 4.4822 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1579 1.7571 -1.7414 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4714 -0.7434 -2.2727 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6278 -0.2059 -0.5976 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.5644 2.6471 -0.6489 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0130 0.4193 0.1561 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8175 -0.9713 -0.4919 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3414 0.8570 -0.5299 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5806 -1.7146 0.0211 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1087 -0.4628 -0.7617 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3051 -0.8576 -0.2693 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1926 -1.6131 -0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7951 1.2708 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3398 1.7323 0.2361 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4761 0.6124 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0030 -1.5694 0.2708 C 0 0 2 0 0 0 0 0 0 0 0 0
7.6843 1.0124 0.0045 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1322 0.3612 1.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4728 -3.1042 -0.6217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0014 -3.0396 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2896 -0.8652 -0.3103 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1047 -3.7004 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2926 3.1904 -0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6799 1.2745 1.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0400 -1.5572 1.8198 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3550 -3.6856 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7752 -1.5143 -1.6172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1661 -2.9899 -1.4158 C 0 0 2 0 0 0 0 0 0 0 0 0
10.0337 0.6175 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4727 0.7728 -1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4984 0.9844 -0.5073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2305 0.2237 0.4682 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6660 -0.1625 0.8553 C 0 0 1 0 0 0 0 0 0 0 0 0
11.7182 1.4816 -0.7543 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8405 -0.2900 2.3726 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8299 1.1941 2.6188 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2614 0.9403 3.0737 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9604 0.5681 -0.9688 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2335 -0.2757 -0.9441 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.4268 0.5501 -0.4603 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.2147 2.5971 -1.2658 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.5543 1.8476 -1.2594 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.2506 3.8246 -2.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6626 -0.8268 -1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1149 1.2912 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6799 -1.8701 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3728 -0.5624 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2106 -0.7992 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3953 -1.9513 0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3190 -2.4762 -1.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7613 1.4142 -1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8733 2.2721 0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1331 1.7108 1.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6610 1.2373 -0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4132 0.6649 1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0344 -0.1645 2.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1610 1.3716 2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2877 -0.1417 2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7653 -3.0580 -1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1783 -3.7847 -0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0508 0.1801 -0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0201 -4.7249 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3124 3.6240 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0494 3.7816 0.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4635 3.2996 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2877 0.8901 2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8363 2.3547 1.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8810 -2.1392 2.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1400 -0.5417 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8624 -1.9942 2.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2791 -4.7546 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8791 -3.6476 0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6328 -0.9714 -2.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9695 -1.4526 -2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0439 -3.5145 -2.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9399 -0.4732 0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7525 0.9266 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2816 -0.2962 -1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8075 1.1784 -2.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2361 0.5504 -0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7639 -4.0258 -0.9770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9067 -1.1399 0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4370 1.6328 0.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
12.0253 1.7471 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8970 -0.4014 2.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4561 2.1143 3.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1457 0.4021 2.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8765 1.8136 2.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1817 0.0208 -1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2547 -1.4519 2.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7810 -0.0278 4.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1206 -1.1604 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3122 0.7732 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9670 2.9438 -0.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8847 1.6253 -2.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3060 -1.2426 -2.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0107 4.5415 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4567 3.5383 -3.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2769 4.3266 -2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3622 0.3579 -0.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2686 2.8713 0.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 24 1 0 0 0 0
2 24 1 0 0 0 0
2 37 1 0 0 0 0
3 28 1 0 0 0 0
3 39 1 0 0 0 0
4 35 1 0 0 0 0
4 88 1 0 0 0 0
5 39 1 0 0 0 0
5 43 1 0 0 0 0
6 40 1 0 0 0 0
6 45 1 0 0 0 0
7 42 1 0 0 0 0
7 97 1 0 0 0 0
8 44 1 0 0 0 0
8 98 1 0 0 0 0
9 45 1 0 0 0 0
9 48 1 0 0 0 0
10 46 1 0 0 0 0
10103 1 0 0 0 0
11 47 1 0 0 0 0
11107 1 0 0 0 0
12 49 1 0 0 0 0
12108 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 20 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 51 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
15 52 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
16 53 1 0 0 0 0
17 19 1 0 0 0 0
17 54 1 0 0 0 0
18 22 1 0 0 0 0
18 23 1 0 0 0 0
18 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 22 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 24 1 0 0 0 0
21 30 1 0 0 0 0
21 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
23 32 1 0 0 0 0
24 31 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 29 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 29 2 0 0 0 0
27 33 1 0 0 0 0
28 34 1 0 0 0 0
28 68 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 36 1 0 0 0 0
31 73 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 35 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 35 1 0 0 0 0
34 80 1 0 0 0 0
34 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
36 84 1 0 0 0 0
37 38 1 0 0 0 0
37 85 1 0 0 0 0
37 86 1 0 0 0 0
38 41 2 0 0 0 0
39 40 1 0 0 0 0
39 87 1 0 0 0 0
40 42 1 0 0 0 0
40 89 1 0 0 0 0
41 90 1 0 0 0 0
41 91 1 0 0 0 0
42 44 1 0 0 0 0
42 92 1 0 0 0 0
43 44 1 0 0 0 0
43 93 1 0 0 0 0
43 94 1 0 0 0 0
44 95 1 0 0 0 0
45 46 1 0 0 0 0
45 96 1 0 0 0 0
46 47 1 0 0 0 0
46 99 1 0 0 0 0
47 49 1 0 0 0 0
47100 1 0 0 0 0
48 49 1 0 0 0 0
48 50 1 0 0 0 0
48101 1 0 0 0 0
49102 1 0 0 0 0
50104 1 0 0 0 0
50105 1 0 0 0 0
50106 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4R,5R,6S)-2-[(2S,3R,4S,5S)-4,5-dihydroxy-2-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,14R,16R)-16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
4.2 InChl
InChI=1S/C38H58O12/c1-17-8-11-38(46-15-17)18(2)28-26(50-38)14-24-22-7-6-20-12-21(39)13-27(37(20,5)23(22)9-10-36(24,28)4)48-35-33(30(42)25(40)16-45-35)49-34-32(44)31(43)29(41)19(3)47-34/h6,18-19,21-35,39-44H,1,7-16H2,2-5H3/t18-,19-,21+,22+,23-,24-,25-,26-,27+,28-,29-,30-,31+,32+,33+,34-,35-,36-,37-,38+/m0/s1
4.3 InChlKey
URTQATADKAKTAX-RFJPXPNDSA-N
4.4 Canonical SMILES
CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(CO6)O)O)OC7C(C(C(C(O7)C)O)O)O)C)C)OC18CCC(=C)CO8
4.5 lsomeric SMILES
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@@H](C[C@@H](C5)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)C)C)O[C@]18CCC(=C)CO8
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
