3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
88 91 0 1 0 0 0 0 0999 V2000
-1.9298 -0.7079 2.5842 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4734 -1.5337 -2.8658 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3481 -3.2107 -0.3666 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4748 1.8198 -2.6323 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5543 -2.1923 0.5966 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1257 2.5724 -0.1961 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3336 2.0600 0.2858 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3813 1.1535 -1.8385 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0349 -1.1341 1.0346 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1654 -1.6021 -0.1884 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4897 -1.6674 0.8451 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1512 -1.2734 -0.5321 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2539 -1.2104 0.2913 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2370 -1.7579 2.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2481 -1.6579 1.7772 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6714 -0.9011 -1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8051 0.1673 -0.5163 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1227 -1.2912 -1.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4441 -1.3945 2.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0168 0.4035 1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1961 -3.1418 -0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4336 -1.7919 -0.4833 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3533 0.6410 0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2071 -2.3759 -0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9082 0.3247 -1.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2060 -0.1131 1.9402 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0054 2.0387 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4303 1.7502 -1.6771 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3629 -1.4281 -1.9626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7602 -1.3584 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9758 2.1472 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8005 2.3389 2.1655 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9295 3.1333 0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0519 0.1365 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5553 0.4357 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9102 1.9322 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4160 2.4834 1.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3260 2.7544 -0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9385 1.6289 -0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4205 1.8224 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3905 -2.7608 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3564 -0.1196 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5097 -2.8125 2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4286 -1.2607 3.1654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7342 -2.6241 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1215 -1.1975 -2.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6062 0.1886 -1.3829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0220 0.8773 -0.8057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8864 -1.4152 2.9644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1768 -2.2082 2.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4484 0.9795 0.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0206 0.8230 1.4364 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5658 0.6526 2.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2126 -3.5034 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3298 -3.4109 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1749 -3.7477 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6328 -2.2880 -1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0360 -2.3537 -0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7550 -3.3741 -0.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5366 0.0328 -2.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7536 -0.3418 -1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6035 0.2190 2.8937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4464 0.1324 2.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6518 2.4551 -1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3587 -1.5303 -2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0609 -0.3890 -2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7290 -2.1053 -2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0454 -3.5994 -0.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2995 3.3143 2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1502 2.3718 3.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5819 1.5893 2.3385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3300 3.0315 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2377 3.1124 1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3870 4.1293 0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5708 0.6334 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5984 0.5099 1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1420 1.1502 -2.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0483 -0.0966 1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9522 -0.0468 -0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3251 2.5201 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8021 1.8871 2.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7941 3.5013 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3720 2.2502 -1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2653 2.9722 -0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8474 3.7129 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9015 1.4763 -1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8087 1.2372 0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6467 2.8833 -0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 63 1 0 0 0 0
2 18 2 0 0 0 0
3 22 1 0 0 0 0
3 68 1 0 0 0 0
4 28 1 0 0 0 0
4 77 1 0 0 0 0
5 30 2 0 0 0 0
6 31 2 0 0 0 0
7 36 1 0 0 0 0
7 39 1 0 0 0 0
8 39 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 41 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 23 1 0 0 0 0
17 25 1 0 0 0 0
17 48 1 0 0 0 0
19 26 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 29 1 0 0 0 0
22 30 1 0 0 0 0
23 26 2 0 0 0 0
23 27 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 28 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
27 31 1 0 0 0 0
27 32 1 0 0 0 0
27 33 1 0 0 0 0
28 31 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 34 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 35 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
35 36 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
38 85 1 0 0 0 0
39 40 1 0 0 0 0
40 86 1 0 0 0 0
40 87 1 0 0 0 0
40 88 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(6R)-6-[(2S,8S,9R,10R,13R,14S,16R,17R)-2,16-dihydroxy-4,4,9,13,14-pentamethyl-3,11-dioxo-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
4.2 InChl
InChI=1S/C32H48O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,19-22,25,34-35,39H,11-16H2,1-9H3/t19-,20+,21-,22+,25+,29+,30-,31+,32+/m1/s1
4.3 InChlKey
QZJJDOYZVRUEDY-NRNCYQGDSA-N
4.4 Canonical SMILES
CC(=O)OC(C)(C)CCC(=O)C(C)(C1C(CC2(C1(CC(=O)C3(C2CC=C4C3CC(C(=O)C4(C)C)O)C)C)C)O)O
4.5 lsomeric SMILES
CC(=O)OC(C)(C)CCC(=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)C)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 |
| 大籽雪胆 |
Largeseed Hemsleya |
Hemsleya macrosperma |
7. 相关靶点
8. 相关疾病
