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
-3.8206 -0.3268 1.1048 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7269 -1.0618 -1.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6953 0.6324 0.1000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3439 -0.5128 1.2908 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0089 -2.8806 0.8328 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9510 -2.7271 0.8015 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8422 -0.7758 -1.1360 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3563 -2.8139 -0.1102 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5125 2.7416 -1.4615 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8266 0.9586 2.2773 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3061 0.2139 -0.1533 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4831 1.4241 0.4834 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8190 1.0844 1.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3723 0.8229 -1.1589 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6851 -0.6819 -0.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4855 2.3413 1.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6770 0.1217 0.3780 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2754 1.8367 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9048 -1.0944 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1542 -0.2511 -1.9532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5821 2.8946 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0321 -0.6551 0.9073 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3777 0.9208 -1.5322 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4271 0.3069 -2.5841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6182 0.5170 2.6709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6443 2.3909 1.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6129 1.8462 -0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0568 -0.1708 -0.6879 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4662 1.7197 -2.2725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9282 -0.5615 0.2356 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0707 0.4350 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7766 -1.6774 0.8454 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.0671 -1.8905 0.0538 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8089 0.4713 -0.7803 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.7804 -0.5642 -0.2091 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8056 -2.3627 -1.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4693 1.8368 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2464 -0.1179 2.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5340 -3.1808 -2.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4339 -1.2097 3.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8213 2.0221 -0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8157 1.4011 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1840 -1.5897 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0305 -0.1494 -1.8333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0457 3.1957 1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9415 1.8083 2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0081 0.6976 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6193 -1.7417 0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5466 -1.7222 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5130 -0.6478 -2.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4233 -1.1078 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2967 3.4579 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1317 3.6169 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8504 -0.1218 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4634 -1.5577 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3666 -1.0138 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1345 1.0742 -3.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9241 -0.4797 -3.1640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5575 0.5378 3.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2970 -0.5246 2.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8962 1.1021 3.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6390 2.1823 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7892 2.9083 0.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1590 3.0880 2.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1784 2.6179 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2922 -0.7072 -0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1289 2.2718 -1.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0867 1.0767 -2.9065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0124 2.4718 -2.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5788 -0.8781 -0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0145 0.6487 -0.2520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7121 1.3421 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0021 -1.4571 1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8676 -2.4198 -0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4333 0.1591 -1.7644 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2279 -0.1956 0.7221 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7939 -3.0918 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3208 1.7931 -1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8033 2.2251 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1336 -2.2912 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4542 -1.0901 -1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9945 -3.1509 -3.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5882 -4.2197 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5511 -2.8001 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9522 3.6043 -1.5513 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4850 -1.4179 3.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1617 -0.8889 3.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8146 -2.1079 2.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 30 1 0 0 0 0
2 28 1 0 0 0 0
2 36 1 0 0 0 0
3 30 1 0 0 0 0
3 34 1 0 0 0 0
4 31 1 0 0 0 0
4 38 1 0 0 0 0
5 32 1 0 0 0 0
5 77 1 0 0 0 0
6 33 1 0 0 0 0
6 80 1 0 0 0 0
7 35 1 0 0 0 0
7 81 1 0 0 0 0
8 36 2 0 0 0 0
9 37 1 0 0 0 0
9 85 1 0 0 0 0
10 38 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
14 20 1 0 0 0 0
14 42 1 0 0 0 0
15 19 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 21 1 0 0 0 0
16 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
18 21 1 0 0 0 0
18 27 2 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 24 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
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
23 29 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 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
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
28 31 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 32 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 33 1 0 0 0 0
32 73 1 0 0 0 0
33 35 1 0 0 0 0
33 74 1 0 0 0 0
34 35 1 0 0 0 0
34 37 1 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
36 39 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
38 40 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 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
[(2R)-2-[(2S,4aR,4bS,7R,8aS)-2,4b,8,8-tetramethyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]-2-acetyloxyethyl] acetate
4.2 InChl
InChI=1S/C30H48O10/c1-16(32)37-15-23(38-17(2)33)29(5)11-9-19-18(13-29)7-8-21-28(3,4)22(10-12-30(19,21)6)40-27-26(36)25(35)24(34)20(14-31)39-27/h13,19-27,31,34-36H,7-12,14-15H2,1-6H3/t19-,20-,21-,22-,23+,24-,25+,26-,27+,29+,30+/m1/s1
4.3 InChlKey
AALUKTCMUIGJEG-PECRXMDHSA-N
4.4 Canonical SMILES
CC(=O)OCC(C1(CCC2C(=C1)CCC3C2(CCC(C3(C)C)OC4C(C(C(C(O4)CO)O)O)O)C)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC[C@@H]([C@]1(CC[C@@H]2C(=C1)CC[C@H]3[C@]2(CC[C@H](C3(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C)C)OC(=O)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
7. 相关靶点
8. 相关疾病
