3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
105110 0 1 0 0 0 0 0999 V2000
4.8443 -1.0465 -0.5330 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3537 -1.3275 2.5314 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0444 -0.4419 2.4027 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2866 -1.0490 -1.5464 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5166 0.8949 0.5730 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2063 -0.9461 -2.0942 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3817 0.3977 -0.7250 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4996 3.0012 0.3033 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5699 3.1535 1.8356 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8682 -1.4009 0.3268 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9292 -0.6311 -0.6803 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5256 -1.2380 -0.9362 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1330 -0.4310 0.7060 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1817 -1.4848 0.4725 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0611 -1.7925 1.5956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7813 0.1388 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3039 -2.4284 1.3208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7212 -1.8183 0.4771 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2247 0.6491 -0.5469 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2029 -0.1418 0.3796 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1856 -1.2118 1.5452 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6972 -0.2475 -1.9629 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3797 -0.1687 -1.6825 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5200 -0.4855 1.7318 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3954 -2.7222 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4662 -0.7242 -0.3470 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1075 0.2002 -1.7323 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4967 -2.5088 -1.8227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8728 -0.4821 -1.7309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6778 0.7878 1.5640 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3165 2.1657 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4874 0.6978 0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7127 2.7340 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8243 1.6731 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2586 -1.7512 1.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0568 -3.2340 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6390 -1.4357 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7189 3.1876 -2.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9970 3.9687 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6447 0.1314 -0.6240 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0960 -0.3000 -0.8261 C 0 0 2 0 0 0 0 0 0 0 0 0
8.0450 0.8971 -0.7893 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2774 2.1037 0.5364 C 0 0 2 0 0 0 0 0 0 0 0 0
7.7712 1.7827 0.4272 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9597 2.8847 1.8076 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7106 0.3282 -0.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1127 -0.5068 0.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6464 -2.4735 2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8612 -0.9114 2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7589 -2.6188 2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1819 -3.4090 0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5820 0.5330 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7709 -1.4452 2.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4113 -2.1887 1.1111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7447 -1.0781 -2.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1707 0.5688 -2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2560 0.8076 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0206 -0.0472 -2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3632 0.4302 2.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1146 -2.5447 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6038 -3.3423 -0.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8842 -3.3613 0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3589 0.2283 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6046 0.6042 -2.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3942 -3.4307 -1.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4051 -2.6285 -2.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3087 -2.4930 -2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0818 -1.3346 -2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3714 0.3619 -2.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3116 0.4822 2.5486 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4950 1.4815 1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8985 1.3825 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1276 2.3586 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5334 2.7072 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3600 1.2765 1.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3453 0.0389 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0167 1.1379 -1.3889 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7736 2.1709 -0.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3371 -1.9464 1.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7830 -2.4702 2.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1066 -3.4851 0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9157 -3.3438 -1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4525 -3.9956 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3349 -2.0309 0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7858 -2.0655 -0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9050 -1.4638 3.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9759 3.9736 -2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6989 3.5873 -2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4890 2.3578 -2.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2134 4.7254 0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0438 3.7027 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9522 4.4347 -0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3159 0.7294 -1.4820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3980 -0.3954 3.3071 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5596 -1.8614 -2.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3819 -1.0406 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9805 1.4777 -1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9395 2.7012 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1239 1.2801 1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9466 -0.3084 -2.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5010 3.8349 1.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2037 2.2960 2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4766 -0.1071 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1882 3.4576 -0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3889 3.6454 2.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 40 1 0 0 0 0
2 24 1 0 0 0 0
2 86 1 0 0 0 0
3 35 1 0 0 0 0
3 94 1 0 0 0 0
4 37 1 0 0 0 0
4 95 1 0 0 0 0
5 40 1 0 0 0 0
5 43 1 0 0 0 0
6 41 1 0 0 0 0
6100 1 0 0 0 0
7 42 1 0 0 0 0
7103 1 0 0 0 0
8 44 1 0 0 0 0
8104 1 0 0 0 0
9 45 1 0 0 0 0
9105 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
11 46 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
12 28 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 47 1 0 0 0 0
15 17 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 19 1 0 0 0 0
16 27 2 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 26 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
19 52 1 0 0 0 0
20 24 1 0 0 0 0
20 32 1 0 0 0 0
20 37 1 0 0 0 0
21 24 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 27 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 29 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 29 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 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
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 33 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 34 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
33 34 1 0 0 0 0
33 38 1 0 0 0 0
33 39 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 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
38 87 1 0 0 0 0
38 88 1 0 0 0 0
38 89 1 0 0 0 0
39 90 1 0 0 0 0
39 91 1 0 0 0 0
39 92 1 0 0 0 0
40 41 1 0 0 0 0
40 93 1 0 0 0 0
41 42 1 0 0 0 0
41 96 1 0 0 0 0
42 44 1 0 0 0 0
42 97 1 0 0 0 0
43 44 1 0 0 0 0
43 45 1 0 0 0 0
43 98 1 0 0 0 0
44 99 1 0 0 0 0
45101 1 0 0 0 0
45102 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4R,5R,6S)-2-[[(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C36H60O9/c1-31(2)13-14-36(19-39)21(15-31)20-7-8-24-32(3)11-10-26(45-30-29(43)28(42)27(41)22(17-37)44-30)33(4,18-38)23(32)9-12-34(24,5)35(20,6)16-25(36)40/h7,21-30,37-43H,8-19H2,1-6H3/t21-,22-,23+,24+,25-,26-,27-,28+,29-,30+,32-,33-,34+,35+,36+/m0/s1
4.3 InChlKey
LZNLWKUNLDQBLS-XEIJIUIJSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@H]4CC(CC5)(C)C)CO)O)C)C)(C)CO)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)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
