3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
75 79 0 1 0 0 0 0 0999 V2000
4.2436 -0.2016 -2.3392 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2858 1.6239 -1.4017 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7632 1.9526 1.6157 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7664 0.7132 -1.5451 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7911 1.7068 1.1695 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1047 -0.6348 0.4930 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6095 -3.0894 -0.5939 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3899 -2.5463 1.6539 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5602 1.0782 0.8800 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5262 1.7743 0.0105 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9388 1.2266 0.3125 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9846 -0.3147 -0.0057 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8447 1.9017 0.5205 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5649 -0.4191 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2413 3.2529 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4217 -0.9256 0.2466 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8251 -1.0555 0.7344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3008 3.3389 0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0371 2.0096 -0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5153 -0.0727 -0.5115 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6621 1.4060 -0.6778 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4362 1.4360 -0.1850 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3032 1.2154 2.4161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6815 -1.0355 1.7737 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5619 -2.3724 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9350 -0.6397 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7443 0.4393 -0.2185 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2646 2.5860 -1.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9343 -2.9383 -0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0027 -2.1345 -0.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5255 -0.1218 -1.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4621 -1.1890 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8263 -1.7300 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1567 -1.9147 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7039 -1.3581 -1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0282 -2.9681 0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1406 1.3701 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7641 -0.4383 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1736 -0.9613 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8502 -0.7312 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6520 3.9138 -0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6468 3.5836 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0336 -1.1028 1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7588 -2.0963 0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5972 4.0065 1.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5821 3.8752 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8385 2.0329 -1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0159 3.0526 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1575 1.9848 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3407 2.2565 2.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6608 0.8160 2.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0668 0.6685 2.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8275 2.2669 -1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7158 -1.2981 2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0725 -1.8308 2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4535 -0.1111 2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2979 -0.3714 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6463 -0.1897 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4563 0.9264 0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3991 2.6696 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5379 3.1214 -2.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9769 2.2597 -2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8074 3.2790 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3663 1.3503 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0336 -4.0088 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9917 -2.5768 -0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7741 2.6710 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8750 -0.5667 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1260 0.6595 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3690 -0.4993 -1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2653 -2.2650 -1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4386 -1.4232 -2.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6716 -3.9662 0.5446 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0775 -2.8829 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0116 -2.8833 1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 10 1 0 0 0 0
2 53 1 0 0 0 0
3 13 1 0 0 0 0
3 60 1 0 0 0 0
4 21 1 0 0 0 0
4 64 1 0 0 0 0
5 22 1 0 0 0 0
5 67 1 0 0 0 0
6 27 1 0 0 0 0
6 33 1 0 0 0 0
7 25 2 0 0 0 0
8 33 2 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 15 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 16 1 0 0 0 0
12 17 1 0 0 0 0
12 38 1 0 0 0 0
13 18 1 0 0 0 0
13 21 1 0 0 0 0
14 17 1 0 0 0 0
14 39 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 20 1 0 0 0 0
16 24 1 0 0 0 0
16 25 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
18 46 1 0 0 0 0
19 22 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 22 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
21 28 1 0 0 0 0
22 49 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 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
27 31 1 0 0 0 0
27 59 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 30 2 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
31 32 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
32 34 2 0 0 0 0
32 35 1 0 0 0 0
33 34 1 0 0 0 0
34 36 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
35 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
36 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[(1S)-1-[(5R,6R,8R,9S,10S,13S,14R,17S)-5-chloro-6,14,17-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
4.2 InChl
InChI=1S/C28H39ClO7/c1-15-13-21(36-22(32)16(15)2)25(5,33)28(35)12-11-27(34)18-14-20(31)26(29)9-6-7-19(30)24(26,4)17(18)8-10-23(27,28)3/h6-7,17-18,20-21,31,33-35H,8-14H2,1-5H3/t17-,18+,20+,21+,23-,24-,25-,26-,27+,28-/m0/s1
4.3 InChlKey
JEJZNYLQNCIUEG-DEMKYSCBSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC(C5(C4(C(=O)C=CC5)C)Cl)O)C)O)O)O)C
4.5 lsomeric SMILES
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)Cl)O)C)O)O)O)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
