3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 1 0 0 0 0 0999 V2000
4.7447 1.5544 -2.5739 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3442 -0.2626 0.1851 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9651 0.9316 -2.6316 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7051 2.6613 -0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5562 0.3448 0.3782 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6704 -2.8097 0.0239 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2641 -2.3522 0.1718 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4905 1.3230 -0.2066 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2804 0.8262 1.0416 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8023 1.0097 0.9254 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9460 1.0994 0.2874 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3225 0.2073 -0.3120 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4399 1.4967 2.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9169 1.6111 1.7568 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0303 0.4801 -1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8819 0.2839 -0.4751 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5159 0.5617 2.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4821 0.5955 -1.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2403 2.8252 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0309 0.6667 2.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5076 -0.1032 0.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9905 1.7950 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8676 0.8903 2.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3744 1.6986 -0.8553 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3441 -0.6586 -1.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3958 -1.0981 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0906 1.3603 -1.9748 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2264 -1.6519 -1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6833 -0.4990 0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8356 -1.9226 -0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9662 -1.9518 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1313 -3.0344 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9701 -4.1731 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2578 -3.7052 0.0464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1008 -0.2560 1.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0191 2.0748 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0748 -0.8542 -0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0285 2.4939 2.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3283 0.9118 3.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1650 2.6797 1.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2691 -0.5824 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4847 0.8180 -2.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1938 1.1791 3.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2388 -0.4735 2.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5245 3.4839 0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8093 3.0359 -0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8097 3.1453 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3318 1.7170 1.9927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4917 0.2923 3.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7095 -0.1921 2.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6914 1.2415 3.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9144 1.1169 2.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0048 2.4709 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4708 1.7523 -0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0655 1.9892 -1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9520 -0.5032 -2.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8114 -1.3493 1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4477 1.9978 -2.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8154 0.3174 -2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5218 -2.2731 -2.2688 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0527 -3.0139 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6735 -5.2057 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2276 -4.1806 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 11 1 0 0 0 0
2 29 1 0 0 0 0
3 18 2 0 0 0 0
4 22 2 0 0 0 0
5 29 2 0 0 0 0
6 30 2 0 0 0 0
7 31 1 0 0 0 0
7 34 1 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 19 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 17 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 22 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 23 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 21 1 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 26 2 0 0 0 0
22 27 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 28 2 0 0 0 0
25 56 1 0 0 0 0
26 30 1 0 0 0 0
26 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 30 1 0 0 0 0
28 60 1 0 0 0 0
29 31 1 0 0 0 0
31 32 2 0 0 0 0
32 33 1 0 0 0 0
32 61 1 0 0 0 0
33 34 2 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(8S,9S,10R,13S,14S,16R,17R)-17-(2-chloroacetyl)-10,13,16-trimethyl-3,11-dioxo-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] furan-2-carboxylate
4.2 InChl
InChI=1S/C27H29ClO6/c1-15-11-19-18-7-6-16-12-17(29)8-9-25(16,2)23(18)20(30)13-26(19,3)27(15,22(31)14-28)34-24(32)21-5-4-10-33-21/h4-5,8-10,12,15,18-19,23H,6-7,11,13-14H2,1-3H3/t15-,18+,19+,23-,25+,26+,27+/m1/s1
4.3 InChlKey
UDJQOKVZFMMKGS-HAZRNBFISA-N
4.4 Canonical SMILES
CC1CC2C3CCC4=CC(=O)C=CC4(C3C(=O)CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)C
4.5 lsomeric SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@H]3C(=O)C[C@@]2([C@]1(C(=O)CCl)OC(=O)C5=CC=CO5)C)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
