3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
106111 0 1 0 0 0 0 0999 V2000
1.8292 1.2998 0.6196 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3929 -4.5723 0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3604 1.1597 1.3093 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8544 2.4530 0.5066 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5417 3.4812 -0.6420 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9326 6.0269 -0.1265 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7488 5.7820 -0.7307 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6768 1.3626 -1.1205 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5721 2.1028 0.2910 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.1517 1.2602 -0.2754 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0521 -2.3401 -0.1569 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5120 -2.8745 -0.2175 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6247 -3.2122 0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7987 -0.8640 0.2634 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6754 -1.8833 -0.0805 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5300 -0.3011 -0.3264 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0369 -2.9991 -1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6742 -1.3499 -0.1118 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8703 -4.0242 -1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0371 0.0214 0.0247 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2824 -0.5998 0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4291 -2.5430 -1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9809 -2.5832 0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9464 -0.5196 -0.4535 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1205 0.9200 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1145 -4.7499 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2993 -3.7989 -0.4792 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6353 0.8861 0.1202 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3176 0.1250 -1.8116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7884 -1.8904 1.3455 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2890 -1.1073 -0.0297 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1735 -1.5969 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8556 -3.0341 1.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5561 2.3181 -0.0670 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4336 -0.1676 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4443 -2.5177 -0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7738 3.6248 0.0642 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7664 -0.3916 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5571 4.8026 -0.5159 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6451 3.4428 -0.1538 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9952 4.8197 0.0022 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8830 0.5186 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0399 3.4036 0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2638 0.3771 0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8032 -1.0360 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2387 0.7689 1.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2575 -4.2288 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8343 -2.7653 1.9151 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6569 -0.8654 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9018 -1.5651 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0358 -4.0861 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3961 -2.8541 -2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0410 -3.6313 -2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0642 -4.7601 -1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2036 0.1046 -1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1003 -0.7777 1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1144 0.1050 0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7602 -2.3212 -2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0082 -3.4181 -0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9887 -0.4126 -1.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7177 1.8641 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9301 0.8690 1.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9035 -5.2645 0.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3801 -5.5444 -1.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5926 -3.4217 -1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8993 1.6530 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1457 -0.6602 -2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3349 1.0009 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2444 0.4105 -2.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6050 -2.6048 1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9534 -1.0901 2.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8954 -2.4302 1.6665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3412 -1.1849 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1188 -2.1010 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0680 -0.7792 1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2694 -1.1590 -0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7914 -3.4780 2.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0724 -3.7829 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6340 -2.1914 2.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5776 -5.2704 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0893 2.0401 1.6205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6515 2.0719 -1.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5868 -0.2801 -1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1679 0.8847 -0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1489 -2.5679 -1.6587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4930 -2.8320 -0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9119 -3.2747 -0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5164 3.8133 1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6277 -0.2132 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0879 -1.4264 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5371 4.7851 -1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7357 3.1667 -1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0042 5.1296 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7474 3.3448 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9968 3.6066 1.5379 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7110 4.1237 -0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9189 6.0638 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7586 5.5085 -1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.8614 -1.0915 0.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7408 -1.3390 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2553 -1.7731 0.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2535 0.8017 2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6441 0.0740 2.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8150 1.7721 2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4554 2.0975 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2306 0.9588 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 34 1 0 0 0 0
2 27 1 0 0 0 0
2 80 1 0 0 0 0
3 28 1 0 0 0 0
3 81 1 0 0 0 0
4 34 1 0 0 0 0
4 40 1 0 0 0 0
5 37 1 0 0 0 0
5 94 1 0 0 0 0
6 39 1 0 0 0 0
6 97 1 0 0 0 0
7 41 1 0 0 0 0
7 98 1 0 0 0 0
8 42 2 0 0 0 0
9 43 1 0 0 0 0
9105 1 0 0 0 0
10 44 1 0 0 0 0
10106 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 16 1 0 0 0 0
14 20 1 0 0 0 0
14 49 1 0 0 0 0
15 21 1 0 0 0 0
15 23 1 0 0 0 0
15 50 1 0 0 0 0
16 18 1 0 0 0 0
16 25 1 0 0 0 0
16 29 1 0 0 0 0
17 22 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 22 1 0 0 0 0
18 24 1 0 0 0 0
18 30 1 0 0 0 0
19 26 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 21 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 27 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
24 28 1 0 0 0 0
24 31 1 0 0 0 0
24 60 1 0 0 0 0
25 28 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 27 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 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 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 35 1 0 0 0 0
31 36 1 0 0 0 0
31 73 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 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 37 1 0 0 0 0
34 82 1 0 0 0 0
35 38 1 0 0 0 0
35 83 1 0 0 0 0
35 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
36 87 1 0 0 0 0
37 39 1 0 0 0 0
37 88 1 0 0 0 0
38 42 1 0 0 0 0
38 89 1 0 0 0 0
38 90 1 0 0 0 0
39 41 1 0 0 0 0
39 91 1 0 0 0 0
40 41 1 0 0 0 0
40 43 1 0 0 0 0
40 92 1 0 0 0 0
41 93 1 0 0 0 0
42 44 1 0 0 0 0
43 95 1 0 0 0 0
43 96 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
45 99 1 0 0 0 0
45100 1 0 0 0 0
45101 1 0 0 0 0
46102 1 0 0 0 0
46103 1 0 0 0 0
46104 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R)-6-[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-6,14-dihydroxy-7,7,12,16-tetramethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]-2-hydroxy-2-methylheptan-3-one
4.2 InChl
InChI=1S/C36H60O10/c1-18(8-9-24(40)32(4,5)44)25-19(38)15-34(7)29-20(45-30-28(43)27(42)26(41)21(16-37)46-30)14-22-31(2,3)23(39)10-11-35(22)17-36(29,35)13-12-33(25,34)6/h18-23,25-30,37-39,41-44H,8-17H2,1-7H3/t18-,19+,20+,21-,22+,23+,25+,26-,27+,28-,29+,30-,33-,34+,35-,36+/m1/s1
4.3 InChlKey
LVRTUBGZISLEOB-FUUQTZGMSA-N
4.4 Canonical SMILES
C[C@H](CCC(=O)C(C)(C)O)[C@H]1[C@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O
4.5 lsomeric SMILES
-
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
