3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 80 0 1 0 0 0 0 0999 V2000
2.6848 1.8318 -1.1830 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3698 2.3678 1.5220 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3223 -0.3418 0.3469 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3977 -0.3865 -0.3011 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4111 0.8455 0.1514 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8773 0.8141 -0.3019 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5615 -0.4769 0.2434 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7952 0.0066 0.2511 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2312 -1.6148 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4574 2.0225 -0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0571 -0.5951 -0.2646 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7167 -1.7600 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8989 1.5302 -0.0404 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6558 2.0653 0.1570 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9667 -0.8358 -0.2364 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4365 -0.5908 -1.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7814 0.7551 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7970 -1.6289 0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1393 1.9191 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1155 -1.0667 -1.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2874 0.7399 -0.3051 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3119 -1.6657 0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2806 -0.3354 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9277 -0.2831 0.6279 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7086 -2.3156 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5208 -1.1129 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7964 -0.5800 0.5655 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5665 0.4620 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1933 -1.0448 1.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3271 1.4916 0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5324 -0.2171 -1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4159 0.8549 1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9145 0.7978 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6017 -0.3575 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7456 -0.0908 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1473 -1.5348 1.4646 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2332 -2.5582 0.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2859 2.2875 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2471 2.9142 0.3185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7767 -2.0710 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1326 -2.5866 0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3464 2.0424 0.8192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3263 2.9214 -0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0826 -0.7356 -1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9430 0.2290 -2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9546 -1.5137 -2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5624 -0.6611 -2.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6016 -1.4008 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4048 -2.6378 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7141 2.8397 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7698 -2.0997 -1.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5036 -0.4359 -2.3915 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1326 -1.0462 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7216 1.7265 -0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5659 0.5257 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5637 -2.0594 -0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7604 -2.3686 1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1973 -0.4073 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4406 0.7243 0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8097 0.0407 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3442 -2.4716 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6078 -2.9259 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0248 -2.7590 -0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6736 2.7971 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8168 3.2032 1.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5991 -1.0843 -1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4437 -2.1714 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7158 -0.9938 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8352 1.0334 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1052 -0.7055 2.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6109 -1.7897 2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1713 1.0421 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6651 1.9620 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7299 2.2858 -0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3023 -0.7879 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0371 0.5268 -1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0036 -0.9063 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 64 1 0 0 0 0
2 14 1 0 0 0 0
2 65 1 0 0 0 0
3 24 1 0 0 0 0
3 68 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 34 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 13 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 20 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
14 19 1 0 0 0 0
14 43 1 0 0 0 0
15 23 1 0 0 0 0
15 25 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 24 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 24 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 26 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 27 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
28 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,7S,8S,9S,10R,13S,14S,16S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,16-triol
4.2 InChl
InChI=1S/C28H46O3/c1-16(2)17(3)7-8-18(4)26-24(31)15-22-25-21(10-12-28(22,26)6)27(5)11-9-20(29)13-19(27)14-23(25)30/h14,16,18,20-26,29-31H,3,7-13,15H2,1-2,4-6H3/t18-,20+,21+,22+,23-,24+,25-,26+,27+,28+/m1/s1
4.3 InChlKey
TYAFBMTZMSJDIO-LOCPLYNGSA-N
4.4 Canonical SMILES
CC(C)C(=C)CCC(C)C1C(CC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)O)C)O
4.5 lsomeric SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C)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
