3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
-0.7923 -0.3053 2.1767 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1223 -2.8581 -0.6358 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8686 -2.0350 0.3976 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0763 -1.6546 -1.7548 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5772 3.5906 -0.5857 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3195 0.6775 0.0809 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6900 -0.1410 -0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2819 -0.8731 0.0537 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4207 0.2312 0.8865 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5551 -1.1113 0.9066 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6933 -0.4635 -0.0821 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9306 0.0039 -0.9465 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6501 -2.0936 -0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7157 0.6772 0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7294 1.2111 1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9680 0.3094 1.3556 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9907 -1.7208 -0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4655 1.3637 -0.4192 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6911 -1.8724 0.2362 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6573 -0.4039 -1.3788 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0882 -1.0347 -0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0087 1.9746 0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1511 1.2638 0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5481 0.1836 -2.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3600 2.4013 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7698 -1.1293 0.4726 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6032 -0.9401 -0.6100 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2777 0.2309 0.9509 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5171 -2.6210 1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8201 -0.3787 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4769 0.8704 -0.4888 C 0 0 2 0 0 0 0 0 0 0 0 0
6.9729 1.0542 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6456 2.1357 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1688 1.2544 1.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6517 2.2031 -0.8277 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2489 -1.6738 1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0679 -0.7826 0.8993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2200 -2.9059 -0.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8410 -2.5103 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8980 1.8961 0.3249 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5614 1.8171 2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2591 0.2865 2.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7661 0.7956 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6592 -2.5848 -0.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8171 -1.6014 -1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2033 1.7464 -1.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2423 0.5180 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2372 -0.1444 -1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1653 -1.1668 -1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8492 -0.7748 -1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7392 -2.0290 -1.1991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3115 2.7674 0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4231 1.0109 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5569 2.2492 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3913 -0.7791 -2.9388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3500 0.6869 -2.9944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6394 0.7801 -2.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0758 -1.5375 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1688 0.4205 2.7039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0575 -0.1091 -1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7184 0.1343 1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9097 -3.3967 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8945 -1.9716 2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3574 -3.1524 0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7475 -3.5678 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5725 -1.1763 0.1944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5853 -0.1308 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4827 0.7126 -1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5202 -2.8943 0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5554 -1.0321 -2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6304 1.5367 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5242 2.3206 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1018 3.0241 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6533 2.0583 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7923 0.3972 2.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2341 1.3340 1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6724 2.1594 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2769 3.1845 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7355 2.1965 -0.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5093 2.0919 -1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6189 -0.0287 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 59 1 0 0 0 0
2 19 1 0 0 0 0
2 65 1 0 0 0 0
3 26 1 0 0 0 0
3 69 1 0 0 0 0
4 27 1 0 0 0 0
4 70 1 0 0 0 0
5 25 2 0 0 0 0
6 28 1 0 0 0 0
6 71 1 0 0 0 0
7 32 1 0 0 0 0
7 81 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 37 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 22 2 0 0 0 0
15 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 23 1 0 0 0 0
18 25 1 0 0 0 0
18 46 1 0 0 0 0
19 27 1 0 0 0 0
19 29 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 26 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 25 1 0 0 0 0
22 52 1 0 0 0 0
23 28 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
26 28 1 0 0 0 0
26 58 1 0 0 0 0
27 30 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
29 64 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 32 1 0 0 0 0
31 33 1 0 0 0 0
31 68 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,5R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-17-[(2R,3R,5R)-2,3,6-trihydroxy-5,6-dimethylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
4.2 InChl
InChI=1S/C28H46O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-35H,7-11,13-14H2,1-6H3/t15-,16?,18+,20-,21+,22+,23-,25-,26-,27-,28-/m1/s1
4.3 InChlKey
IJRBORPEVKCEQD-WJUVRXFPSA-N
4.4 Canonical SMILES
C[C@H](C[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CCC3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O)C(C)(C)O
4.5 lsomeric SMILES
-
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
