3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
-4.1586 -1.2805 -0.0837 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1783 -2.2313 -0.6422 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6987 2.5261 1.5854 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0905 3.6051 -0.1529 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8297 -1.1363 -0.4189 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4607 -2.6654 -0.8027 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8960 -2.7968 1.4714 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7906 0.1520 -0.3562 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7448 1.2453 -0.7583 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5187 -0.7870 0.1674 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1303 0.7556 -0.8651 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4192 0.5128 0.0977 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5986 0.8772 -0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0669 -0.3984 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3565 -1.1455 -1.0413 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9746 0.3375 0.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0490 2.2290 -0.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8017 1.6090 0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4103 1.9944 0.4663 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5547 2.4952 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4227 0.1007 -0.3883 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1633 -1.8269 -0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1020 -1.4910 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8724 -0.0701 1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4676 -0.7891 -0.6647 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4954 1.4388 -2.2829 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6498 -2.0659 -0.5493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3899 -1.4063 1.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9028 0.6821 0.9321 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7872 1.6340 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2638 -0.1254 1.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4910 0.1655 -1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6066 -0.4848 1.5869 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8624 -1.6598 1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1140 0.7142 -1.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3320 0.8789 -0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4429 -1.0669 -2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4285 2.5016 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5111 2.8749 -1.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4111 2.5192 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7630 1.3239 2.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5174 2.7925 -0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0185 -1.5075 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6879 -2.8070 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0599 0.8609 1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9167 -0.4281 1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5790 -0.8240 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4137 -0.4201 -1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4071 1.6776 -2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0388 0.5644 -2.7582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1890 2.2811 -2.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8240 -2.5797 0.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0102 -2.7801 -1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1619 -0.6679 2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2644 -1.9717 1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5713 -2.1371 1.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5719 1.5412 0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1218 0.9764 1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8655 1.4410 0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5783 2.3741 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5559 2.0874 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3352 -0.0225 1.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0416 -1.1673 1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7493 0.4940 2.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7279 1.2000 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4173 -0.3286 -1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1576 -0.3627 -2.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9315 -3.0008 -1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6571 -0.5491 1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5186 -0.4496 2.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1917 3.3012 1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0935 -1.7915 -1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 34 1 0 0 0 0
2 15 1 0 0 0 0
2 68 1 0 0 0 0
3 19 1 0 0 0 0
3 71 1 0 0 0 0
4 20 2 0 0 0 0
5 25 1 0 0 0 0
5 72 1 0 0 0 0
6 23 2 0 0 0 0
7 34 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 22 1 0 0 0 0
10 28 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 35 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 36 1 0 0 0 0
13 14 2 0 0 0 0
13 19 1 0 0 0 0
14 23 1 0 0 0 0
15 23 1 0 0 0 0
15 37 1 0 0 0 0
16 25 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
21 29 1 0 0 0 0
21 32 1 0 0 0 0
22 27 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 33 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
33 34 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,7S,10S,12S,13R,14R,17S)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-17-[(2S)-2-methyl-5-oxooxolan-2-yl]-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthrene-11,15-dione
4.2 InChl
InChI=1S/C27H38O7/c1-23(2)14-11-13(28)19-20(24(14,3)9-7-16(23)29)21(32)22(33)26(5)15(12-17(30)27(19,26)6)25(4)10-8-18(31)34-25/h13-16,22,28-29,33H,7-12H2,1-6H3/t13-,14-,15+,16-,22+,24-,25-,26-,27-/m0/s1
4.3 InChlKey
OCCKLFZPYIWUFJ-WBLDVHJPSA-N
4.4 Canonical SMILES
CC1(C(CCC2(C1CC(C3=C2C(=O)C(C4(C3(C(=O)CC4C5(CCC(=O)O5)C)C)C)O)O)C)O)C
4.5 lsomeric SMILES
C[C@]12CC[C@@H](C([C@@H]1C[C@@H](C3=C2C(=O)[C@H]([C@]4([C@]3(C(=O)C[C@@H]4[C@@]5(CCC(=O)O5)C)C)C)O)O)(C)C)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
7. 相关靶点
8. 相关疾病
