3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 78 0 1 0 0 0 0 0999 V2000
5.0078 3.3498 1.0671 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.3231 0.5257 0.7416 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0904 2.1148 -1.4232 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1658 -1.2211 0.4671 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0058 -2.9592 -0.2767 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3885 -1.4667 0.7545 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3640 1.3561 0.9284 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2208 -0.6722 0.4913 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5775 0.6426 0.3529 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0272 0.5156 0.8353 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7399 -0.5784 -0.0192 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5966 -0.1797 -0.0203 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2510 -0.7313 0.3795 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4559 -1.7287 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3332 1.6842 0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9402 -1.9110 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7546 1.2114 0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9803 0.6630 0.2378 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7633 1.8611 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2470 1.7241 1.1138 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7865 -1.0937 0.2353 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3244 -1.2004 1.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4018 -1.2997 1.8188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1129 1.0873 -1.2579 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9284 -1.7611 -0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0902 -0.3099 0.1820 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8139 -2.2424 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5151 -0.0275 -2.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4572 -1.3227 -1.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3054 0.3213 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6764 0.9377 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4521 -0.8170 0.2991 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6809 0.4321 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7975 2.1087 -2.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0744 0.9868 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6280 0.9067 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0262 0.2121 1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7103 -0.2349 -1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5095 -0.0039 -1.1034 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3874 -1.4414 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0322 -2.7021 -0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1395 2.6900 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2006 1.7160 2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0040 -2.4014 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3796 -2.6059 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2258 1.9406 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3251 1.1819 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6416 2.3000 -0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2931 2.5633 1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3394 1.4423 2.1674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7474 -1.5432 1.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8047 -2.1849 1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6531 -1.3302 2.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9014 -0.5350 2.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9485 -0.6596 2.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4580 -1.4260 2.0846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9456 -2.2896 1.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1646 1.4882 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1378 0.4438 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5847 -1.9155 -1.7925 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7803 -2.7563 -0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0844 -3.0094 -0.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7959 -0.1329 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8717 0.2420 -3.1643 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7778 -2.0838 -2.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2676 -0.4160 -1.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5569 1.0838 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0319 2.4405 -2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2427 2.9645 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8227 2.4302 -2.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3719 1.8503 -3.1404 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8018 0.2301 -0.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2468 1.8637 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7419 2.0589 1.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 18 1 0 0 0 0
2 63 1 0 0 0 0
3 24 1 0 0 0 0
3 68 1 0 0 0 0
4 26 1 0 0 0 0
4 32 1 0 0 0 0
5 25 2 0 0 0 0
6 32 2 0 0 0 0
7 35 1 0 0 0 0
7 74 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 38 1 0 0 0 0
12 17 1 0 0 0 0
12 21 1 0 0 0 0
12 39 1 0 0 0 0
13 18 1 0 0 0 0
13 23 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
19 20 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
21 26 1 0 0 0 0
21 27 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 28 1 0 0 0 0
24 58 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 29 2 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
30 31 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
33 35 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(1S)-1-[(4S,5R,6S,8S,9S,10R,13S,14S,17R)-6-chloro-4,5-dihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
4.2 InChl
InChI=1S/C28H39ClO6/c1-14-11-21(35-25(33)17(14)13-30)15(2)18-5-6-19-16-12-22(29)28(34)24(32)8-7-23(31)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-22,24,30,32,34H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,22-,24-,26+,27-,28-/m0/s1
4.3 InChlKey
YCFROFMCBMCGDC-PNJOURQRSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC(C5(C4(C(=O)C=CC5O)C)O)Cl)C)CO
4.5 lsomeric SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]([C@]5([C@@]4(C(=O)C=C[C@@H]5O)C)O)Cl)C)CO
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
