3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
103108 0 1 0 0 0 0 0999 V2000
-4.7527 0.1653 0.2105 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8357 1.9827 -1.7460 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1921 -2.6177 -2.2647 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3791 -2.4419 2.1150 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0225 -0.7104 2.7129 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4182 1.3264 -0.9428 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7439 3.2915 -0.1718 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4495 3.3283 0.0943 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5531 -0.1774 2.3973 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5196 1.9324 2.5374 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8292 2.2901 -0.0801 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9765 -1.6092 0.2192 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4226 -0.3260 0.1037 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1669 -0.2772 -0.0297 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4942 -1.4061 -0.3631 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9416 -1.5780 -0.6863 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2584 -2.7956 -0.4792 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5115 -1.7035 -0.8350 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2453 -2.8692 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0992 -0.0813 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0139 0.9727 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8321 0.8948 0.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6159 0.1339 0.1206 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4061 -2.5895 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4816 -1.1353 0.3614 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1780 -0.3005 -1.0103 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0480 -1.9428 1.7402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1786 0.7362 -1.5233 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8841 -2.4044 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8943 -0.3371 1.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3260 0.9135 0.6137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5022 -1.3620 -1.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0930 0.8977 -1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9290 -0.9534 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7963 -2.4991 -2.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1734 -2.5009 0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5326 1.4382 -0.9539 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4003 0.4984 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5804 -1.3780 1.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1717 1.6628 -2.3311 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4812 2.7892 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1594 0.3646 0.0782 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.6918 0.8580 1.4245 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.1689 1.2419 1.3375 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.8111 1.5549 -1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4297 2.1463 0.1336 C 0 0 1 0 0 0 0 0 0 0 0 0
7.8422 4.5766 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3104 -0.0527 -1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5745 -1.4265 -1.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7160 -3.7476 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3723 -2.7304 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4389 -3.0749 0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6315 -3.7328 -0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3111 1.6945 0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2449 1.5066 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4542 1.8475 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5953 0.8735 1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8187 0.8262 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3544 -2.7515 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0576 -3.5200 -0.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9629 -0.3589 -1.7742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7129 -1.2692 2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0817 -1.9012 2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4077 -2.9640 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7871 0.4112 -2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9989 -2.3720 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4284 -3.3040 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9468 -0.0664 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3624 0.3923 2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8000 -1.3116 2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7974 1.8267 0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4851 -1.1203 -2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8191 -0.6139 -2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2423 -2.3326 -2.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3965 1.7064 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0766 0.2180 -1.9931 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6550 -1.5862 0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9825 -1.2630 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3658 -3.5043 -2.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4070 -1.9787 -3.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9473 -2.0811 1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8379 -3.5438 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2648 -2.5240 0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4519 0.5520 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3846 0.8095 0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1749 2.6051 -2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2050 0.7296 -2.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6017 2.3939 -2.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2009 2.0330 -2.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6233 -0.5952 -0.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3706 -3.1095 -3.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4563 -2.6149 3.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0947 1.7061 1.7809 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8079 0.3519 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9338 2.2483 -1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3087 0.6229 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0158 3.1434 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0457 -0.9543 2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2914 5.3218 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4647 4.5302 1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8973 4.8616 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9816 2.7407 2.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9514 2.8823 -0.8418 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 42 1 0 0 0 0
2 28 1 0 0 0 0
2 86 1 0 0 0 0
3 35 1 0 0 0 0
3 91 1 0 0 0 0
4 39 1 0 0 0 0
4 92 1 0 0 0 0
5 39 2 0 0 0 0
6 42 1 0 0 0 0
6 45 1 0 0 0 0
7 41 1 0 0 0 0
7 47 1 0 0 0 0
8 41 2 0 0 0 0
9 43 1 0 0 0 0
9 98 1 0 0 0 0
10 44 1 0 0 0 0
10102 1 0 0 0 0
11 46 1 0 0 0 0
11103 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 27 1 0 0 0 0
13 14 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 22 1 0 0 0 0
14 48 1 0 0 0 0
15 20 1 0 0 0 0
15 24 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 49 1 0 0 0 0
17 19 1 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 52 1 0 0 0 0
19 53 1 0 0 0 0
20 23 1 0 0 0 0
20 31 2 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 31 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 58 1 0 0 0 0
24 29 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 29 1 0 0 0 0
25 34 1 0 0 0 0
25 39 1 0 0 0 0
26 28 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 37 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 38 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 38 1 0 0 0 0
37 40 1 0 0 0 0
37 41 1 0 0 0 0
38 84 1 0 0 0 0
38 85 1 0 0 0 0
40 87 1 0 0 0 0
40 88 1 0 0 0 0
40 89 1 0 0 0 0
42 43 1 0 0 0 0
42 90 1 0 0 0 0
43 44 1 0 0 0 0
43 93 1 0 0 0 0
44 46 1 0 0 0 0
44 94 1 0 0 0 0
45 46 1 0 0 0 0
45 95 1 0 0 0 0
45 96 1 0 0 0 0
46 97 1 0 0 0 0
47 99 1 0 0 0 0
47100 1 0 0 0 0
47101 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C36H56O11/c1-31(30(44)45-6)11-13-36(29(42)43)14-12-34(4)19(20(36)15-31)7-8-24-32(2)16-21(38)27(47-28-26(41)25(40)22(39)17-46-28)33(3,18-37)23(32)9-10-35(24,34)5/h7,20-28,37-41H,8-18H2,1-6H3,(H,42,43)/t20-,21-,22+,23+,24+,25-,26+,27-,28-,31-,32-,33-,34+,35+,36-/m0/s1
4.3 InChlKey
SFZVDNKTWPZIJG-ACNZYQHGSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)O)O)O)O)C)C)C2C1)C)C(=O)O)C(=O)OC
4.5 lsomeric SMILES
C[C@@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)C)[C@@H]2C1)C)C(=O)O)C(=O)OC
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 牛蒡子 |
achene of Great Burdock |
Fructus Arctii lappae |
| 商陆 |
Pokeberry Root |
Radix Phytolaccae |
7. 相关靶点
8. 相关疾病
