3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
1.8866 1.4195 -0.7931 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.6703 -2.7258 -2.2653 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4800 0.1521 -0.3803 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9043 -2.5735 -1.2770 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8645 -2.5999 0.5843 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7103 -0.1311 0.0725 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7233 2.4489 -0.7948 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0519 2.6062 -0.1748 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6199 -1.4144 0.1115 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0465 -0.4167 1.0871 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5770 -0.5605 1.1509 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2227 -0.3362 -0.2746 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1101 -1.0201 0.3355 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7659 -0.5737 2.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0494 -1.1501 -1.2996 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2146 -0.8451 1.8825 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4994 -1.2123 -1.3578 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8099 -0.5008 -0.1966 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1911 0.3591 2.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4053 -2.9030 0.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7130 0.2464 2.2775 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3332 0.4247 0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0961 -2.0222 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1855 0.2391 2.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2871 -1.9336 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4627 -0.1878 -1.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2659 1.3691 0.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0684 -2.2585 -1.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3924 0.7513 -1.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7624 0.6020 -0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8645 1.5905 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8412 2.0557 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8778 2.9562 -0.6240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5429 4.2054 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8631 3.9389 -0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1693 0.6053 0.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8002 -1.5826 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4021 -1.4206 2.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6960 0.3205 3.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3703 -0.1648 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4468 -1.8819 -2.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5255 -1.7789 2.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8025 -0.8742 -2.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7938 0.0949 3.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9034 1.4030 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9358 -3.1774 1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7651 -3.5752 -0.2763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6424 -3.1545 0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9972 -0.7329 2.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0953 0.9883 2.9894 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9230 1.2415 1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2371 -0.0144 2.2096 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0921 0.3127 3.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7348 -2.3758 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2083 -2.6224 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3476 -1.9367 0.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1621 -0.7873 -2.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4842 -3.0538 -2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6103 2.0125 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3815 -3.0757 -1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7808 -1.3669 -2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8237 0.9163 -2.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8273 2.7731 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1136 5.1782 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7458 4.5541 -0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 28 1 0 0 0 0
3 13 1 0 0 0 0
3 30 1 0 0 0 0
4 17 1 0 0 0 0
4 58 1 0 0 0 0
5 23 2 0 0 0 0
6 30 2 0 0 0 0
7 31 2 0 0 0 0
8 32 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 37 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 24 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
18 22 1 0 0 0 0
18 25 1 0 0 0 0
18 26 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 22 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 27 2 0 0 0 0
23 28 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 29 2 0 0 0 0
26 57 1 0 0 0 0
27 31 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
29 31 1 0 0 0 0
29 62 1 0 0 0 0
30 32 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
33 63 1 0 0 0 0
34 35 2 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8S,9R,10S,11S,13S,14S,16R,17R)-9-chloro-17-(2-chloroacetyl)-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
4.2 InChl
InChI=1S/C27H30Cl2O6/c1-15-11-19-18-7-6-16-12-17(30)8-9-24(16,2)26(18,29)21(31)13-25(19,3)27(15,22(32)14-28)35-23(33)20-5-4-10-34-20/h4-5,8-10,12,15,18-19,21,31H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,21+,24+,25+,26+,27+/m1/s1
4.3 InChlKey
WOFMFGQZHJDGCX-ZULDAHANSA-N
4.4 Canonical SMILES
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C
4.5 lsomeric SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)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
