3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
0.0627 1.0469 0.9806 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 0.3471 -2.9172 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8129 -2.8751 -0.3520 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7076 1.3754 -0.8824 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6686 -1.8460 2.3704 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5554 3.3996 0.8097 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4457 -1.9779 -0.6038 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8413 2.2987 -1.1441 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5052 -1.0041 -0.2309 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2811 -0.3817 0.9516 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9636 -0.7009 0.2000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3316 0.0164 -0.5422 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8894 -0.2452 -0.7516 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0769 -0.2996 -1.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7740 -0.5685 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4764 -0.9352 2.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4422 -0.4273 -1.7619 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9559 -0.9511 1.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6319 -0.2030 0.6147 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0612 -1.4732 -0.5201 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2789 -2.5347 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5233 0.8108 -1.7313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5251 -1.1531 1.7170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7402 1.1896 1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1301 -1.6499 -1.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9972 -1.1524 1.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3904 1.8915 -1.0755 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4714 -1.1589 0.0502 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7928 2.3329 0.2527 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0055 -1.1745 -2.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8989 0.3142 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3211 0.5579 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8376 1.9998 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2810 2.0976 0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9644 3.0338 0.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1394 0.3724 0.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2353 1.1067 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3755 0.7555 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5499 -0.7282 -2.4108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3527 -0.3096 3.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1644 -1.9539 2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6398 -1.4732 -2.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4048 -1.9018 2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5133 -0.1574 2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6544 -0.5745 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7900 -2.7730 -0.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6540 -3.1106 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6901 -2.9351 -1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7356 1.3445 -2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1260 0.3031 -2.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1092 -1.5742 2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9073 1.3810 1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6287 1.2009 1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1977 -1.9009 -1.3709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6074 -2.4384 -0.8210 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8038 -1.6978 -2.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4914 2.7455 -1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3862 1.4674 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7843 2.7260 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5234 -1.4385 1.1087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8478 -0.1132 -2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2586 -1.7850 -2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9458 -1.4591 -2.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5079 -0.0758 -3.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1292 -3.1480 0.5248 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1967 0.9583 0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8749 0.5922 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2700 2.1087 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4465 3.0671 1.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1652 -2.9031 -0.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3529 0.2895 1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0089 -0.1192 -0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6885 3.0994 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3495 1.8789 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9321 1.4011 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3858 4.0393 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8807 2.8176 2.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9576 3.0829 0.5405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9264 2.4597 -1.4293 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 58 1 0 0 0 0
2 17 1 0 0 0 0
2 64 1 0 0 0 0
3 20 1 0 0 0 0
3 65 1 0 0 0 0
4 27 1 0 0 0 0
4 68 1 0 0 0 0
5 26 2 0 0 0 0
6 29 1 0 0 0 0
6 69 1 0 0 0 0
7 28 1 0 0 0 0
7 70 1 0 0 0 0
8 33 1 0 0 0 0
8 79 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 21 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 18 1 0 0 0 0
11 20 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 37 1 0 0 0 0
13 19 1 0 0 0 0
13 22 1 0 0 0 0
13 25 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 23 2 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 24 1 0 0 0 0
19 26 1 0 0 0 0
19 45 1 0 0 0 0
20 28 1 0 0 0 0
20 30 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 27 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 26 1 0 0 0 0
23 51 1 0 0 0 0
24 29 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
27 29 1 0 0 0 0
27 57 1 0 0 0 0
28 31 1 0 0 0 0
28 60 1 0 0 0 0
29 59 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 32 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
32 33 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
4.2 InChl
InChI=1S/C27H44O8/c1-23(2,33)8-7-21(32)26(5,34)20-6-9-27(35)15-11-16(28)14-10-17(29)18(30)12-24(14,3)22(15)19(31)13-25(20,27)4/h11,14,17-22,29-35H,6-10,12-13H2,1-5H3/t14-,17+,18-,19+,20-,21+,22+,24-,25+,26+,27+/m0/s1
4.3 InChlKey
WSBAGDDNVWTLOM-XHZKDPLLSA-N
4.4 Canonical SMILES
CC12CC(C3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)O)O)O
4.5 lsomeric SMILES
C[C@]12C[C@H]([C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O)O
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
