3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
2.0882 -2.1626 0.1376 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2202 -2.9684 1.5009 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7488 -2.8118 0.8526 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1659 -0.0228 3.1676 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4739 2.3986 0.0369 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3475 1.7815 1.7034 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1195 -0.7785 0.4712 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6619 -0.8418 0.4499 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5700 -1.0233 -0.9021 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1664 0.2258 -0.5865 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7354 0.3994 -0.6193 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0508 -0.8177 -0.4652 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0466 0.0379 -1.8874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1997 0.7090 0.8432 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4938 0.0471 -1.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6921 -1.6333 1.4520 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2333 -0.5341 1.8444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1424 -1.5323 0.9153 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7591 -0.3741 1.8443 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1206 1.6277 -1.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3924 -2.4219 -1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1207 -1.2119 -1.4758 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7030 1.0183 0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4499 -0.8441 -1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5955 2.0268 -1.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0624 2.2102 0.0379 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5230 -0.9274 -0.8995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8807 -0.4839 -2.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7839 0.5555 -0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2163 0.7775 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5611 2.2632 0.1185 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0477 2.4227 0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6845 2.8884 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1150 0.2629 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7845 1.1932 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.2590 -0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3980 -0.1185 -2.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3818 1.0379 -1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6983 1.6382 1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7779 0.8669 -2.6412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8417 -0.8768 -2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6267 -1.2187 2.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9757 -1.3283 2.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7787 0.3821 2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7459 -0.9084 1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2398 -1.3306 1.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8950 1.4318 -2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5109 2.4922 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8734 -2.4928 -2.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8095 -3.2238 -0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6580 -2.6676 -1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0827 -2.2894 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9912 1.2597 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3071 0.1430 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2938 -1.7439 -0.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5336 -0.7136 -1.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1019 -1.0573 -2.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7596 2.9591 -1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2270 1.2865 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7224 -2.7700 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6085 3.1211 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2674 -1.2801 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7028 -1.5104 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7777 -3.4534 2.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8272 -3.1427 1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1432 -0.9917 -3.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6080 0.5670 -2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8009 -0.4938 -3.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7700 0.8387 3.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0897 0.9135 0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6254 1.1552 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7529 2.5290 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9153 0.3640 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3654 0.2097 0.8142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3851 2.8102 -0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6779 1.9853 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3056 3.4832 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0170 3.9071 1.4357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7168 2.3065 2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6408 2.9575 0.8868 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2953 1.9170 1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 60 1 0 0 0 0
2 16 1 0 0 0 0
2 64 1 0 0 0 0
3 18 1 0 0 0 0
3 65 1 0 0 0 0
4 19 1 0 0 0 0
4 69 1 0 0 0 0
5 26 1 0 0 0 0
5 72 1 0 0 0 0
6 32 1 0 0 0 0
6 81 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 34 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
11 24 1 0 0 0 0
12 18 1 0 0 0 0
12 22 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 19 1 0 0 0 0
14 23 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
19 46 1 0 0 0 0
20 25 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 27 1 0 0 0 0
22 28 1 0 0 0 0
22 52 1 0 0 0 0
23 26 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 61 1 0 0 0 0
27 29 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
29 30 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 31 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,6S,8S,10S,13R,15S,16R,17R)-17-[(2R,6S)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,6,8,15,16-pentol
4.2 InChl
InChI=1S/C27H48O6/c1-15(14-28)6-5-7-16(2)21-22(31)23(32)24-26(21,4)11-9-20-25(3)10-8-17(29)12-18(25)19(30)13-27(20,24)33/h15-24,28-33H,5-14H2,1-4H3/t15-,16+,17-,18?,19-,20?,21-,22+,23+,24?,25-,26+,27-/m0/s1
4.3 InChlKey
JBQJBUSSZCBEON-DDGUCIEDSA-N
4.4 Canonical SMILES
C[C@@H](CCC[C@@H](C)[C@H]1[C@H]([C@H](C2[C@@]1(CCC3[C@]2(C[C@@H](C4[C@@]3(CC[C@@H](C4)O)C)O)O)C)O)O)CO
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
