3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
-3.3249 -1.2554 1.7338 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2381 2.4901 2.8080 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0875 1.5716 0.2220 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3828 -3.4512 -0.1410 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3216 -2.7609 -0.5122 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6973 -2.9924 1.9832 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6581 2.2422 0.4153 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9965 1.5075 0.1395 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3519 2.1620 -0.7768 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7851 0.0487 -0.3558 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1551 -0.6890 -0.6344 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0433 -0.5999 0.6640 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6405 1.5428 -0.1522 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1818 1.3120 -1.9454 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7769 -0.0306 -1.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1207 1.7497 1.6531 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9412 1.5786 1.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2725 0.8498 1.1353 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5827 1.9806 1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9043 -2.2010 -0.9325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3662 -1.3729 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5986 3.5905 -1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8499 -0.0710 -1.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9645 1.9031 -0.8135 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1999 -3.0063 -1.0653 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1254 -2.8423 0.1382 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9652 1.4641 -2.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1056 1.2570 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2483 -0.0704 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3903 -0.7188 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1994 -1.7275 -0.0527 C 0 0 1 0 0 0 0 0 0 0 0 0
7.2742 -2.3839 0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8286 -1.0769 -1.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9237 3.2944 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4843 2.0747 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3072 -0.4990 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5261 0.4507 -0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9814 1.8743 -2.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5519 1.1350 -2.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0309 -0.7169 -1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2187 -0.4839 -2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0569 0.6882 1.8530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1369 2.6328 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4529 1.1429 2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8063 0.8391 2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2311 1.3927 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8584 3.0342 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3297 -2.3275 -1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2925 -2.6445 -0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9343 -1.3502 1.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0238 -0.9043 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0629 4.2294 -0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2210 3.6261 -2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3535 4.0627 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8937 1.0192 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3237 -0.3335 -2.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8761 -0.4250 -2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1379 2.9855 -0.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7307 -2.7266 -1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9574 -4.0688 -1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6966 -3.3641 1.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8772 -1.2199 2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3338 2.1912 3.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2049 2.4695 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9864 1.5007 -2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3860 2.1179 -2.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6212 0.4314 -2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8463 1.9221 0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2147 -4.3840 -0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5087 -0.7404 -0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9381 -1.2331 1.6530 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0665 0.0435 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0096 -1.6444 1.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7944 -3.1716 0.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0642 -0.7075 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4853 -0.2454 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4179 -1.8103 -1.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 -3.1956 0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4258 -3.3860 2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 62 1 0 0 0 0
2 16 1 0 0 0 0
2 63 1 0 0 0 0
3 18 1 0 0 0 0
3 64 1 0 0 0 0
4 26 1 0 0 0 0
4 69 1 0 0 0 0
5 31 1 0 0 0 0
5 78 1 0 0 0 0
6 32 1 0 0 0 0
6 79 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
8 35 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 22 1 0 0 0 0
10 11 1 0 0 0 0
10 15 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 20 1 0 0 0 0
11 23 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
13 19 1 0 0 0 0
13 24 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 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 19 1 0 0 0 0
16 42 1 0 0 0 0
17 18 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
19 47 1 0 0 0 0
20 25 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 26 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
24 58 1 0 0 0 0
25 26 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 29 2 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
30 31 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,6R,10R,13R,15R,17R)-17-[(E,2R,6S)-6,7-dihydroxy-6-methylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6,15-tetrol
4.2 InChl
InChI=1S/C27H46O6/c1-16(6-5-9-24(2,32)15-28)20-13-21(30)23-18-12-22(31)27(33)14-17(29)7-11-26(27,4)19(18)8-10-25(20,23)3/h5-6,16-23,28-33H,7-15H2,1-4H3/b6-5+/t16-,17+,18?,19?,20-,21-,22-,23?,24+,25-,26-,27+/m1/s1
4.3 InChlKey
OOSGMZVANFVKDJ-OHWOWJGISA-N
4.4 Canonical SMILES
C[C@H](/C=C/C[C@@](C)(CO)O)[C@H]1C[C@H](C2[C@@]1(CCC3C2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)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
