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
-6.3588 0.4591 -0.7119 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9132 2.9268 -1.1227 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0913 2.2416 1.2775 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9655 -2.9314 0.6080 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1420 -1.1905 -0.5803 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3579 -1.4436 -0.9099 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8958 0.5808 1.0455 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1937 -0.6777 -0.5083 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6123 0.6381 -0.4510 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0730 0.4640 -0.8819 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7541 -0.5661 0.0729 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5787 -0.1371 -0.0763 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2740 -0.7626 -0.2744 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4490 -1.6650 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2708 1.6327 -1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9406 -1.8873 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0089 0.6308 -0.2382 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8187 1.8024 -0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7058 1.1987 -0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3068 1.6368 -1.1889 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7690 -1.0605 -0.2923 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2614 -1.3177 -1.9181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4563 -1.4500 -1.6553 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1296 1.1881 1.2112 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9158 -1.7104 0.7666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0667 -0.2665 -0.3379 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8343 -2.1256 0.8025 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5246 0.1606 2.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4461 -1.1572 2.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3140 0.4722 0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6803 1.0993 0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4288 -0.7659 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6683 0.5430 0.1956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8171 2.3416 1.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0542 1.0985 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6363 0.9848 0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0992 0.0823 -1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7041 -0.1408 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5200 0.1233 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3549 -1.2939 1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0457 -2.6393 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0793 2.6641 -0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1073 1.5791 -2.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0249 -2.4553 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3532 -2.5252 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6800 2.3260 0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3797 2.4701 -1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1897 1.9810 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2497 1.0988 -1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4389 1.3074 -2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7063 -1.5881 -1.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7494 -2.2982 -1.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7277 -1.4905 -2.3503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8143 -0.7017 -2.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0397 -0.8634 -2.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5172 -1.6165 -1.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9842 -2.4370 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1756 1.6129 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0857 0.4223 -1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6301 -1.7204 1.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8057 -2.6292 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1048 -2.9166 0.6138 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8160 -0.1763 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8854 0.5155 3.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7562 -1.8551 2.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4630 3.4991 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3052 -0.1989 1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5652 1.2450 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0452 2.6343 2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2169 3.1516 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8479 2.6939 1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4631 2.1491 2.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0608 2.1915 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4733 0.8403 -0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7800 0.9611 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 63 1 0 0 0 0
2 20 1 0 0 0 0
2 66 1 0 0 0 0
3 24 1 0 0 0 0
3 69 1 0 0 0 0
4 25 2 0 0 0 0
5 26 1 0 0 0 0
5 32 1 0 0 0 0
6 32 2 0 0 0 0
7 35 1 0 0 0 0
7 75 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 18 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 19 1 0 0 0 0
12 21 1 0 0 0 0
12 39 1 0 0 0 0
13 17 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 19 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 20 1 0 0 0 0
17 24 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
18 47 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 67 1 0 0 0 0
30 68 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 70 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
35 73 1 0 0 0 0
35 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-5-(hydroxymethyl)-4-methyl-2-[(1S)-1-[(4S,5S,6S,8S,9S,10R,13S,14S,17R)-4,5,6-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one
4.2 InChl
InChI=1S/C28H40O7/c1-14-11-21(35-25(33)17(14)13-29)15(2)18-5-6-19-16-12-24(32)28(34)23(31)8-7-22(30)27(28,4)20(16)9-10-26(18,19)3/h7-8,15-16,18-21,23-24,29,31-32,34H,5-6,9-13H2,1-4H3/t15-,16-,18+,19-,20-,21+,23-,24-,26+,27-,28+/m0/s1
4.3 InChlKey
MYGPMUHRIQQNSB-DAKZBPTQSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC(C5(C4(C(=O)C=CC5O)C)O)O)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)O)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
