3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
102107 0 1 0 0 0 0 0999 V2000
8.6568 -1.4087 -0.4028 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2966 -0.0157 0.8256 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9612 0.0131 -1.0592 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4659 -1.1373 -0.8534 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1798 -1.9444 2.6986 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7446 -3.1565 1.9029 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6133 -4.1040 -0.8249 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4526 -1.6892 -3.5463 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0602 -0.1647 0.5003 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1323 0.3265 -0.5457 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3918 -0.6194 -0.8002 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0802 1.0977 0.8562 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9995 -0.9701 0.6086 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7694 -0.7088 1.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5010 1.6897 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9443 -1.6524 1.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4137 -1.6605 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8328 2.4447 -0.4342 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4538 0.8504 -1.8321 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0381 0.6571 1.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4580 0.1895 -1.6012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8713 1.8344 0.5365 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2150 -1.3394 -0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2481 1.5950 1.9222 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3753 -0.7953 -0.2669 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1523 1.5631 -1.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0391 -1.8761 -1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8354 -0.4676 -1.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8584 2.2571 1.5526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6075 3.9583 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1411 2.7078 0.6441 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9046 4.7940 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3882 -3.1310 0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9955 -1.6783 2.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8626 4.1910 0.8733 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3612 0.5104 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5569 6.2362 0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5662 4.8554 -1.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8461 -1.2702 0.4237 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8715 -1.6936 1.4754 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6187 -2.9565 1.0468 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0161 -2.3682 -1.3262 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1316 -2.8358 -0.3884 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5318 -2.1279 -2.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5860 1.2167 -0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1898 0.0053 1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0476 -1.2227 2.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1744 0.1088 2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5881 -2.5936 1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3696 -1.9097 2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2551 2.3589 -1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1328 1.5446 -2.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2503 0.0420 -2.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4285 -0.3314 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3815 0.5548 2.8577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5788 1.1840 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1144 0.3570 -2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5912 -1.0380 -0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8313 -2.1672 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5566 -1.7874 0.6651 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9490 2.5448 2.3785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9794 1.1571 2.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5450 0.1635 0.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7154 1.9960 -2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8743 -2.2206 -2.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7464 -2.7304 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2313 -1.6998 -2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8276 -1.3667 -2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5362 0.2102 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1881 3.0347 1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4100 1.9272 2.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5635 2.7573 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0515 4.3477 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0726 4.1230 0.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7492 2.5999 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7829 2.3572 1.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3527 -3.6183 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2018 -3.2367 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6317 -3.7108 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4223 -2.3324 2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0009 -0.6741 2.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0240 -2.0540 2.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8149 4.7366 0.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4436 4.3209 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0829 6.2613 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4554 6.8618 0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8642 6.6986 -0.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8884 5.3023 -2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8503 3.8690 -1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4750 5.4675 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1288 -1.3088 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0253 -1.9991 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5856 -0.8838 1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9776 -3.8386 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2090 -3.1116 -1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9766 -2.1369 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7004 -1.1315 2.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9426 -3.0401 -3.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3011 -1.3487 -2.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2038 -3.9576 1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8687 -4.7294 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0925 -0.8817 -3.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 91 1 0 0 0 0
2 36 1 0 0 0 0
2 39 1 0 0 0 0
3 36 2 0 0 0 0
4 39 1 0 0 0 0
4 42 1 0 0 0 0
5 40 1 0 0 0 0
5 97 1 0 0 0 0
6 41 1 0 0 0 0
6100 1 0 0 0 0
7 43 1 0 0 0 0
7101 1 0 0 0 0
8 44 1 0 0 0 0
8102 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 45 1 0 0 0 0
11 13 1 0 0 0 0
11 21 1 0 0 0 0
11 27 1 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
12 29 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 46 1 0 0 0 0
14 16 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 18 1 0 0 0 0
15 26 2 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 25 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 22 1 0 0 0 0
18 30 1 0 0 0 0
18 51 1 0 0 0 0
19 26 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 24 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 28 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 24 1 0 0 0 0
22 31 1 0 0 0 0
22 36 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 28 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 32 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 35 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 35 1 0 0 0 0
32 37 1 0 0 0 0
32 38 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
37 85 1 0 0 0 0
37 86 1 0 0 0 0
37 87 1 0 0 0 0
38 88 1 0 0 0 0
38 89 1 0 0 0 0
38 90 1 0 0 0 0
39 40 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 43 1 0 0 0 0
41 94 1 0 0 0 0
42 43 1 0 0 0 0
42 44 1 0 0 0 0
42 95 1 0 0 0 0
43 96 1 0 0 0 0
44 98 1 0 0 0 0
44 99 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] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
4.2 InChl
InChI=1S/C36H58O8/c1-31(2)14-16-36(30(42)44-29-28(41)27(40)26(39)22(19-37)43-29)17-15-34(6)20(21(36)18-31)8-9-24-33(5)12-11-25(38)32(3,4)23(33)10-13-35(24,34)7/h8,21-29,37-41H,9-19H2,1-7H3/t21-,22+,23-,24+,25-,26+,27-,28+,29-,33-,34+,35+,36-/m0/s1
4.3 InChlKey
KMKFOIBUKYMVRJ-YHFBEQRYSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C
4.5 lsomeric SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O
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 |
| 白附子 |
rhizome of Giant Typhonium |
Rhizoma Typhonii |
| 白花蛇舌草 |
all - grass of Spreading Hedyotis |
Herba Hedyotis Diffusae |
| 北豆根 |
Chinese Cinquefoil |
Rhizoma Menispermi |
| 冰片 |
Borneol |
Borneolum syntheticum |
| 川西獐牙菜 |
Mussot Swertia |
Swertia mussotii |
| 大车前 |
Rippleseed Plantain |
Plantago major |
| 大蓟 |
all-grass of Thistle |
Herba Cirsii Japonici;Radix Cirsii Japonici;Herba |
| 大星芹 |
Astrantia |
Astrantia major |
| 地羊鹊 |
Birdsfoot Trefoil |
Lotus corniculatus |
| 丁香 |
Clove |
Flos Caryophylli |
7. 相关靶点
8. 相关疾病
