3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
106111 0 1 0 0 0 0 0999 V2000
7.0348 2.7591 0.8432 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2884 3.9738 0.9861 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3888 -4.8047 -0.5252 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7272 1.0384 -2.0643 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5151 0.5553 1.8950 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5250 0.2375 -0.6772 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0411 0.0503 1.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6052 1.7341 0.7534 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3231 2.3187 -2.6254 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3770 4.3532 -2.3268 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5444 5.2724 0.4037 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9739 2.2915 3.4109 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8987 -1.1484 -1.1308 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9135 0.0432 -0.1039 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2296 0.9652 -0.1357 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4714 -1.9728 -1.0675 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5272 0.1302 -0.4755 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1113 -2.0649 -0.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1098 -2.0623 0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8934 0.6794 0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3490 -1.3774 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5315 -2.6191 0.6111 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6197 -0.4994 1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4309 1.7271 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6314 -1.2799 -1.9326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5354 -1.8720 -0.3154 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0540 -1.8599 -1.7754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1023 -0.6681 -2.5960 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8074 2.2125 0.3481 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4662 -1.4322 1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6699 2.6288 1.2861 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9808 2.0678 -1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7100 -4.1761 0.7086 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7248 -3.3836 -1.6716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9759 -2.4100 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2033 -4.5004 1.0084 C 0 0 1 0 0 0 0 0 0 0 0 0
7.0405 0.3845 -0.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2992 -0.0147 1.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0935 -3.9244 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6513 -0.4234 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7734 -4.7483 1.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5119 -5.9970 1.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7292 1.6159 -0.3661 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2954 2.3496 -1.5816 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6272 3.8013 -1.2430 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7928 3.0903 1.1667 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.4508 3.8974 0.0418 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6460 3.0616 2.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0613 0.6925 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6350 0.1980 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4295 -2.6142 -1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8117 -2.8368 -0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3229 -1.5432 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2305 -1.9266 -0.5477 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8132 -2.3025 1.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3641 0.3489 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4829 -0.9898 1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5401 0.9941 2.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5297 2.3102 1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3807 -1.3512 -2.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6653 -0.2084 -1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7274 -1.2730 -2.4134 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0916 -2.8734 -2.1881 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4410 0.1698 -2.8387 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8947 -1.4616 -3.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1271 -0.3659 -2.8127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6778 2.7031 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0138 -1.4977 2.3873 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0312 2.6523 2.3218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0409 2.5968 -1.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7565 2.8315 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9258 1.6750 -2.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4585 -3.3674 -2.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1618 -3.8102 -2.1416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0939 -4.0888 -0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5986 -2.0589 -1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4423 -2.0011 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4812 -4.0224 1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1368 -0.6884 -1.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0114 0.7552 -0.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4755 -1.0860 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5554 0.1170 2.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1429 -4.1802 0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8425 -4.3694 -1.0761 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8307 -5.8406 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0048 -4.3429 2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2749 -4.5295 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9088 3.7185 0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2673 -6.5571 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5784 -6.1486 1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9659 -6.4394 1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6257 4.2459 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3202 -5.7632 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4406 0.8413 -2.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7670 0.1170 2.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7562 2.0603 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1821 1.8279 -1.9604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7141 4.4037 -1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8128 3.5116 1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4695 3.5365 -0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5218 2.7669 -2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6133 2.5858 2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8104 4.0690 2.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2029 3.8469 -2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6491 5.5901 0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5354 2.2838 4.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
1 88 1 0 0 0 0
2 31 1 0 0 0 0
2 92 1 0 0 0 0
3 33 1 0 0 0 0
3 93 1 0 0 0 0
4 37 1 0 0 0 0
4 94 1 0 0 0 0
5 38 1 0 0 0 0
5 95 1 0 0 0 0
6 40 1 0 0 0 0
6 43 1 0 0 0 0
7 40 2 0 0 0 0
8 43 1 0 0 0 0
8 46 1 0 0 0 0
9 44 1 0 0 0 0
9101 1 0 0 0 0
10 45 1 0 0 0 0
10104 1 0 0 0 0
11 47 1 0 0 0 0
11105 1 0 0 0 0
12 48 1 0 0 0 0
12106 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 23 1 0 0 0 0
14 49 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
16 25 1 0 0 0 0
16 34 1 0 0 0 0
17 20 1 0 0 0 0
17 21 1 0 0 0 0
17 50 1 0 0 0 0
18 21 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 22 1 0 0 0 0
19 30 2 0 0 0 0
20 29 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 26 1 0 0 0 0
22 33 1 0 0 0 0
22 55 1 0 0 0 0
23 30 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 31 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 27 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 27 1 0 0 0 0
26 35 1 0 0 0 0
26 40 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 31 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 36 1 0 0 0 0
33 41 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 39 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
36 39 1 0 0 0 0
36 42 1 0 0 0 0
36 78 1 0 0 0 0
37 79 1 0 0 0 0
37 80 1 0 0 0 0
38 81 1 0 0 0 0
38 82 1 0 0 0 0
39 83 1 0 0 0 0
39 84 1 0 0 0 0
41 85 1 0 0 0 0
41 86 1 0 0 0 0
41 87 1 0 0 0 0
42 89 1 0 0 0 0
42 90 1 0 0 0 0
42 91 1 0 0 0 0
43 44 1 0 0 0 0
43 96 1 0 0 0 0
44 45 1 0 0 0 0
44 97 1 0 0 0 0
45 47 1 0 0 0 0
45 98 1 0 0 0 0
46 47 1 0 0 0 0
46 48 1 0 0 0 0
46 99 1 0 0 0 0
47100 1 0 0 0 0
48102 1 0 0 0 0
48103 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aS,6aS,6bR,8aS,10S,11S,12aR,14bS)-1,10,11-trihydroxy-9,9-bis(hydroxymethyl)-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
4.2 InChl
InChI=1S/C36H58O12/c1-18-8-11-35(30(45)48-29-26(43)25(42)24(41)21(15-37)47-29)13-12-32(3)19(27(35)34(18,5)46)6-7-22-31(2)14-20(40)28(44)36(16-38,17-39)23(31)9-10-33(22,32)4/h6,18,20-29,37-44,46H,7-17H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26-,27-,28-,29+,31-,32-,33-,34-,35+/m1/s1
4.3 InChlKey
PYVIEWYHDWMVSX-UGNDXRLJSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@@H]4[C@]3(CC[C@H]5[C@@]4(C[C@@H]([C@H](C5(CO)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)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
