3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 90 0 1 0 0 0 0 0999 V2000
2.1939 -0.6426 -2.5246 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3768 -1.6000 2.7605 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4815 -3.2090 0.3529 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4787 -3.5209 0.7057 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0830 2.1588 2.5127 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7409 -2.1956 -0.4984 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1087 3.9785 0.5408 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1072 2.0650 -0.0092 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0759 1.3645 1.9356 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8399 -1.0517 -1.0806 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0091 -1.5697 0.1493 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3088 -1.5619 -0.9427 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9988 -1.1977 0.4312 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4255 -1.1828 -0.2840 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0231 -1.6568 -2.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4527 -1.5976 -1.7788 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5388 -0.9043 1.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6027 0.2562 0.4427 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9995 -1.2914 1.6261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2182 -1.2306 -2.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7879 0.4923 -1.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0674 -3.1175 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5792 -1.7931 0.5070 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2156 0.7177 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1069 -2.2632 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6554 0.4698 1.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0415 0.0075 -2.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0551 2.0050 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9014 1.9539 1.7612 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4735 -1.4698 1.9955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9345 -1.3682 -0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9957 2.7501 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5392 1.6902 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5441 2.9806 -1.9610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2439 0.0943 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4082 0.5363 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8593 1.9776 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1159 2.3258 -2.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9102 3.0087 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0631 1.7272 1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4309 1.8644 1.9071 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2148 -2.6518 -1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5250 -0.0936 -0.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1794 -1.1245 -3.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3123 -2.7013 -2.4175 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9130 -2.5703 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0163 -1.2374 2.3133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4606 0.1857 1.3974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7870 0.9507 0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6259 -1.1621 -3.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9144 -2.0639 -2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4047 0.7911 -2.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2145 0.8574 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1097 1.0687 -0.4377 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0858 -3.4782 0.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4295 -3.4203 1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3248 -3.7005 -0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8624 -2.2595 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6178 -2.1315 1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3325 0.0448 2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5971 -0.0375 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5237 0.3312 -2.9216 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0632 2.3739 2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1440 -0.8998 -3.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4533 -1.6069 2.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8112 -2.1512 2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1891 -0.4288 2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8826 -3.4718 -0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6942 1.2677 -2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9377 0.9750 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1533 2.5959 -1.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1111 3.9193 -1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6347 2.5679 -2.9713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4908 3.2366 -1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1719 -4.1881 0.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5023 0.7733 0.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8217 1.7482 2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1230 -0.1903 -0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8652 1.6572 -2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2007 2.2622 -2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5210 3.3403 -2.2707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3912 3.9938 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5877 2.7881 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9987 3.1098 -0.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7691 2.9003 1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1258 1.1901 1.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3929 1.5939 2.9663 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 64 1 0 0 0 0
2 19 2 0 0 0 0
3 23 1 0 0 0 0
3 68 1 0 0 0 0
4 25 1 0 0 0 0
4 75 1 0 0 0 0
5 29 1 0 0 0 0
5 77 1 0 0 0 0
6 31 2 0 0 0 0
7 32 2 0 0 0 0
8 37 1 0 0 0 0
8 40 1 0 0 0 0
9 40 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 21 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 20 1 0 0 0 0
12 42 1 0 0 0 0
13 18 1 0 0 0 0
13 19 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 24 1 0 0 0 0
18 26 1 0 0 0 0
18 49 1 0 0 0 0
20 27 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 30 1 0 0 0 0
23 31 1 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 29 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
28 32 1 0 0 0 0
28 33 1 0 0 0 0
28 34 1 0 0 0 0
29 32 1 0 0 0 0
29 63 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 35 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 36 2 0 0 0 0
35 76 1 0 0 0 0
36 37 1 0 0 0 0
36 78 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
38 81 1 0 0 0 0
39 82 1 0 0 0 0
39 83 1 0 0 0 0
39 84 1 0 0 0 0
40 41 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
4. 国际命名与标识
4.1 IUPAC Name
[(E,6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate
4.2 InChl
InChI=1S/C32H46O9/c1-17(34)41-27(2,3)12-11-23(37)31(8,40)25-21(36)14-29(6)22-10-9-18-19(13-20(35)26(39)28(18,4)5)32(22,16-33)24(38)15-30(25,29)7/h9,11-12,19-22,25,33,35-36,40H,10,13-16H2,1-8H3/b12-11+/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1
4.3 InChlKey
IHTCCHVMPGDDSL-IVNGUWCNSA-N
4.4 Canonical SMILES
CC(=O)OC(C)(C)C=CC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)CO)C)C)O)O
4.5 lsomeric SMILES
CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C[C@@H](C(=O)C4(C)C)O)CO)C)C)O)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 |
| 黄瓜 |
Leptopeel Cucumber |
Cucumis leptodermus |
| 黄瓜 |
Cucumber |
Cucumis sativus |
| 美国黄瓜 |
Densefruit Cucumber |
Cucumis myriocarpus |
| 西葫芦 |
Pumpkin |
Cucurbita pepo |
7. 相关靶点
8. 相关疾病
