3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
104109 0 1 0 0 0 0 0999 V2000
-8.5383 -1.3167 1.1040 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6786 4.1726 -0.7898 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9615 1.0798 1.1272 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4057 0.2458 0.1020 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3484 -0.7764 -1.6794 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8759 -1.3782 -0.7017 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1182 -0.4555 2.7528 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7964 -1.5558 2.9248 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1519 -3.7120 0.9657 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2972 -3.1355 -2.7815 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1441 -0.3125 -0.8427 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9262 -0.0213 0.4931 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2576 -0.8528 0.7891 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0829 0.9160 -1.1001 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1368 -0.8595 -0.5083 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1531 -0.4442 -2.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2588 1.2072 0.1721 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3383 -1.3641 -1.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1037 1.9283 0.0962 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.5700 -1.5067 -0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9432 0.0383 1.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1391 0.5609 -2.2859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9267 1.5584 -1.1774 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0401 -0.1143 1.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0609 1.4923 -2.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3654 -1.6600 -0.7457 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1101 -1.3426 1.0886 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6742 0.7758 1.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1267 3.4773 0.3743 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9694 -2.2898 1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5691 -0.1106 1.8121 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8277 2.2280 -1.4787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0985 2.5429 -1.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6026 3.9104 0.6862 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5172 -0.8215 -1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5994 -3.0133 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6518 3.1103 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5679 0.1979 -0.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2081 3.8922 1.5359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8548 5.4142 0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0796 -0.9739 0.4096 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9604 -0.7295 1.6333 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8311 -1.9455 1.9468 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5605 -2.6099 -0.4663 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5480 -2.4503 0.6937 C 0 0 2 0 0 0 0 0 0 0 0 0
6.2687 -2.9961 -1.7610 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3027 1.0036 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3271 0.2056 -0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6439 -0.7950 -2.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5837 0.5284 -2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9730 -1.3684 -2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9962 -2.3942 -1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6529 1.5214 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -0.9627 2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4247 0.5236 2.5348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7122 0.5962 -3.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2106 -0.4664 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7054 0.9277 2.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7741 -0.5772 2.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6604 1.1404 -3.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7140 2.4911 -2.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4643 -1.5818 -0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9588 -2.4672 -0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0559 -2.0191 -1.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8393 -2.2231 1.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0493 0.9564 2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6964 -2.9789 0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8371 -2.7363 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1799 -2.3195 2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0190 -0.0414 2.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3680 2.1376 -2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1465 3.0632 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5352 2.5532 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7782 3.3787 -2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9118 2.0511 -1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8012 3.6883 1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5187 -1.2664 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1434 -0.9233 -2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6278 0.2483 -1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6033 -3.4287 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9153 -3.5969 -0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3347 -3.1941 -1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0735 2.3365 0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5100 3.7508 -0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4725 3.3775 2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8432 3.6928 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2610 4.9700 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8227 -1.2535 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7830 5.7092 -0.5505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8595 5.6786 0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1463 6.0161 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5184 5.1025 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6828 1.8384 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3189 -1.7363 0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5831 0.1606 1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2377 -2.7451 2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8143 -3.3849 -0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3504 -1.7536 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5469 -1.2292 2.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9689 -2.2133 -2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8068 -3.9432 -1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3535 -0.8584 2.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4464 -4.3386 1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7695 -3.3768 -3.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 88 1 0 0 0 0
2 29 1 0 0 0 0
2 92 1 0 0 0 0
3 31 1 0 0 0 0
3 93 1 0 0 0 0
4 38 1 0 0 0 0
4 41 1 0 0 0 0
5 38 2 0 0 0 0
6 41 1 0 0 0 0
6 44 1 0 0 0 0
7 42 1 0 0 0 0
7 99 1 0 0 0 0
8 43 1 0 0 0 0
8102 1 0 0 0 0
9 45 1 0 0 0 0
9103 1 0 0 0 0
10 46 1 0 0 0 0
10104 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
12 47 1 0 0 0 0
13 15 1 0 0 0 0
13 24 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 22 1 0 0 0 0
14 32 1 0 0 0 0
15 18 1 0 0 0 0
15 20 1 0 0 0 0
15 48 1 0 0 0 0
16 18 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 19 1 0 0 0 0
17 28 2 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 23 1 0 0 0 0
19 29 1 0 0 0 0
19 53 1 0 0 0 0
20 27 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 28 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 25 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 25 1 0 0 0 0
23 33 1 0 0 0 0
23 38 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 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 31 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
29 34 1 0 0 0 0
29 39 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 37 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 37 1 0 0 0 0
34 40 1 0 0 0 0
34 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
39 85 1 0 0 0 0
39 86 1 0 0 0 0
39 87 1 0 0 0 0
40 89 1 0 0 0 0
40 90 1 0 0 0 0
40 91 1 0 0 0 0
41 42 1 0 0 0 0
41 94 1 0 0 0 0
42 43 1 0 0 0 0
42 95 1 0 0 0 0
43 45 1 0 0 0 0
43 96 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
44 97 1 0 0 0 0
45 98 1 0 0 0 0
46100 1 0 0 0 0
46101 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,11R,12aR,14bS)-1,10,11-trihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
4.2 InChl
InChI=1S/C36H58O10/c1-18-10-13-36(30(43)46-29-26(41)25(40)24(39)21(17-37)45-29)15-14-33(5)19(27(36)35(18,7)44)8-9-23-32(4)16-20(38)28(42)31(2,3)22(32)11-12-34(23,33)6/h8,18,20-29,37-42,44H,9-17H2,1-7H3/t18-,20-,21+,22+,23-,24+,25-,26+,27-,28-,29-,32+,33-,34-,35-,36+/m1/s1
4.3 InChlKey
MLKQAGPAYHTNQQ-FIVGWHRUSA-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(C)C)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
