3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
101105 0 1 0 0 0 0 0999 V2000
5.4239 -0.1538 -1.3467 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8845 1.1853 -0.1149 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9890 -2.4203 -0.6973 O 0 0 0 0 0 0 0 0 0 0 0 0
9.8013 -1.7050 -0.1868 O 0 0 0 0 0 0 0 0 0 0 0 0
9.9648 0.4553 1.7268 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0146 3.4718 1.4053 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2192 0.0068 -0.0415 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2039 -0.4738 1.0143 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8746 -0.9367 0.4096 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2437 0.2264 -0.4104 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4145 0.3235 0.8903 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6105 1.2284 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1150 -0.2145 -1.0887 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0041 -1.4532 1.8676 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2541 0.8902 -1.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4247 -0.8591 1.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0942 -1.3933 1.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7622 0.5432 0.2183 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5974 -1.0700 -1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9863 -1.0050 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8798 1.0697 -1.5285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5126 -1.5060 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8621 -1.1091 -2.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4382 -1.2050 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3271 0.8260 -1.9540 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8468 0.8090 1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1110 0.1083 -0.8611 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6630 1.6852 -0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2513 1.1446 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9673 0.0291 -0.0497 C 0 0 2 0 0 0 0 0 0 0 0 0
6.3835 -0.1379 -0.2903 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.3338 0.5043 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0883 -1.2607 0.7994 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5151 -1.0937 -0.6681 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.1798 1.7338 -1.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4065 0.7766 0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6616 -1.0245 0.3409 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7145 -2.4408 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8347 1.2750 0.9481 C 0 0 1 0 0 0 0 0 0 0 0 0
9.0639 0.4231 0.6229 C 0 0 1 0 0 0 0 0 0 0 0 0
8.1968 2.7470 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9665 0.3782 1.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0545 -1.7939 -0.2487 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0057 1.0093 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1690 1.2285 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4648 2.0456 -0.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2337 1.6250 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0151 -2.4553 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5962 -1.5431 2.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8269 1.8182 -1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4353 0.2436 -2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6838 -0.5132 2.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1470 -1.6346 1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0698 -0.6989 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2309 -2.3693 1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0618 -0.3627 -0.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1128 -1.9250 -0.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7248 -1.4726 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2569 -0.6668 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8898 1.7926 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3574 1.5594 -2.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1839 -2.0393 1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2325 -1.9712 -2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7905 -1.5066 -2.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3746 -0.5540 -3.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9947 -1.6732 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5121 -1.9205 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8118 1.7831 -2.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3642 0.2507 -2.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9173 -0.0279 1.9850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5249 1.6658 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1542 0.7799 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1747 1.3603 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1505 2.5601 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6457 2.0184 -1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2096 2.0764 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8664 1.3791 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3294 -0.2116 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9211 -0.4786 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7107 -0.2984 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6444 -1.0648 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0884 -1.5871 1.1050 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8841 -0.8767 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3690 1.5910 -2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9813 2.6453 -0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1016 1.9037 -2.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3466 1.0745 -0.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1122 1.5842 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6195 -0.1132 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3917 -1.5455 1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2020 -2.6321 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7756 -2.2729 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6388 -3.3444 0.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3535 0.9354 1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5956 0.8294 -0.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6509 -2.6305 0.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6289 3.1622 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9019 2.8983 1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5144 -1.6314 0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4994 0.1032 2.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3942 3.3256 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 31 1 0 0 0 0
2 31 1 0 0 0 0
2 39 1 0 0 0 0
3 34 1 0 0 0 0
3 96 1 0 0 0 0
4 37 1 0 0 0 0
4 99 1 0 0 0 0
5 40 1 0 0 0 0
5100 1 0 0 0 0
6 41 1 0 0 0 0
6101 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 42 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 43 1 0 0 0 0
10 13 1 0 0 0 0
10 15 1 0 0 0 0
10 44 1 0 0 0 0
11 16 1 0 0 0 0
11 18 1 0 0 0 0
11 45 1 0 0 0 0
12 15 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
17 22 1 0 0 0 0
17 54 1 0 0 0 0
17 55 1 0 0 0 0
18 26 1 0 0 0 0
18 28 1 0 0 0 0
18 56 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 25 1 0 0 0 0
21 60 1 0 0 0 0
21 61 1 0 0 0 0
22 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 27 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 27 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 29 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
29 30 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
30 78 1 0 0 0 0
31 34 1 0 0 0 0
31 79 1 0 0 0 0
32 35 1 0 0 0 0
32 36 1 0 0 0 0
32 80 1 0 0 0 0
33 38 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
34 37 1 0 0 0 0
34 83 1 0 0 0 0
35 84 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
36 87 1 0 0 0 0
36 88 1 0 0 0 0
36 89 1 0 0 0 0
37 40 1 0 0 0 0
37 90 1 0 0 0 0
38 91 1 0 0 0 0
38 92 1 0 0 0 0
38 93 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
39 94 1 0 0 0 0
40 95 1 0 0 0 0
41 97 1 0 0 0 0
41 98 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-[[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24+,25+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1
4.3 InChlKey
NPJICTMALKLTFW-OFUAXYCQSA-N
4.4 Canonical SMILES
CCC(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)O)O)O)C)C)C(C)C
4.5 lsomeric SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C(C)C
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 |
| 八角莲 |
Dysosmae Verspiellis Rhixoma Et Radix |
- |
| 菝葜 |
Smilax Chi |
- |
| 百部 |
Root of Japanese Stemo |
Radix Stemoe |
| 白附子 |
rhizome of Giant Typhonium |
Rhizoma Typhonii |
| 白果 |
Ginkgo seed |
Semen Ginkgo |
| 百合 |
Bulb of Greenish Lily |
Bulbus Lilii |
| 白花蛇舌草 |
all - grass of Spreading Hedyotis |
Herba Hedyotis Diffusae |
| 败酱草 |
All - grass of Dahurian Patrinia |
Herba Patriniae |
| 白蔹 |
root of Japanese Ampelopsis |
Radix Ampelopsis |
| 白茅根 |
Lalang Grass Rhizome |
Rhizoma Imperatae |
7. 相关靶点
8. 相关疾病
