3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 90 0 1 0 0 0 0 0999 V2000
-0.8732 -0.9378 1.5611 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4110 2.1681 -0.7351 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6508 1.5203 -0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1296 -3.2882 -1.5884 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3801 2.2428 1.9184 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5949 -1.5437 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5970 -3.2430 1.3996 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6544 -1.9013 -1.3128 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1254 0.5304 -0.2468 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9930 0.4027 1.0329 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2935 0.3281 0.3453 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0077 -0.3125 -0.3864 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5491 -0.5661 -1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4786 0.0590 -0.8274 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4641 0.5919 0.7310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2442 1.3052 2.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2476 1.1011 1.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4669 0.7430 -0.5379 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0370 -0.4366 -1.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3491 0.3615 0.4233 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2470 1.9233 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1472 -1.0980 -1.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8126 0.5435 0.1575 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2351 1.4140 1.4582 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6559 -0.8834 1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5010 1.3123 -1.7444 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7059 1.4243 1.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3515 0.0694 -1.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4499 -2.3349 -0.7746 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.3030 -1.9916 0.4477 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7731 2.6252 -0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4426 -0.8323 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7640 -0.9087 0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1166 3.2254 -2.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9279 3.6689 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4581 -2.2875 0.7739 C 0 0 2 0 0 0 0 0 0 0 0 0
6.7475 -2.7713 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7556 -2.2234 1.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4219 -0.7379 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0328 -1.3124 0.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3690 -1.5639 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0112 -0.5328 -2.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4340 1.0366 3.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5053 2.3617 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7356 2.0783 1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7387 0.5179 2.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1370 0.4245 -2.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3156 -1.3128 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3056 0.7843 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2434 1.9719 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2940 2.1821 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1325 2.7370 -0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5339 -1.3873 -2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0881 -0.7425 -2.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7627 0.8240 1.2159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8372 2.0371 2.2507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3273 -0.5929 2.0941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7421 -1.2642 1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9170 2.1398 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5256 1.6751 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1106 1.0916 -2.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3691 -0.9739 2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3021 0.1603 -2.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6427 0.5605 -2.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1481 -1.0030 -1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5191 -2.8077 -0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4590 -2.8899 1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6489 -1.0512 -1.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7482 -1.5922 0.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4528 -0.1433 0.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5535 -0.6545 1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4482 4.0566 -2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1540 3.5746 -2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0068 2.4771 -2.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9507 4.0594 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2298 4.5008 0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7244 3.2386 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5478 -3.5031 -2.3374 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1140 -1.3629 0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8331 -2.8661 -1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1940 -3.7727 -0.6242 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2472 -3.2028 1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5483 -1.9600 2.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4609 -1.4903 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4240 -2.9448 2.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8060 -2.2655 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 62 1 0 0 0 0
2 18 1 0 0 0 0
2 31 1 0 0 0 0
3 23 1 0 0 0 0
3 31 1 0 0 0 0
4 29 1 0 0 0 0
4 78 1 0 0 0 0
5 27 2 0 0 0 0
6 30 1 0 0 0 0
6 79 1 0 0 0 0
7 36 1 0 0 0 0
7 85 1 0 0 0 0
8 37 1 0 0 0 0
8 86 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 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 17 1 0 0 0 0
11 18 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
12 40 1 0 0 0 0
13 19 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 20 1 0 0 0 0
14 22 1 0 0 0 0
14 26 1 0 0 0 0
15 24 2 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 23 1 0 0 0 0
18 28 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 25 1 0 0 0 0
20 27 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 29 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 32 1 0 0 0 0
23 55 1 0 0 0 0
24 27 1 0 0 0 0
24 56 1 0 0 0 0
25 30 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 30 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
31 34 1 0 0 0 0
31 35 1 0 0 0 0
32 33 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
33 36 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
37 80 1 0 0 0 0
37 81 1 0 0 0 0
38 82 1 0 0 0 0
38 83 1 0 0 0 0
38 84 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(4R,5R)-5-[(3R)-3,4-dihydroxy-3-methylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
4.2 InChl
InChI=1S/C30H48O8/c1-25(2)37-24(9-10-26(3,35)16-31)29(6,38-25)23-8-12-30(36)18-13-20(32)19-14-21(33)22(34)15-27(19,4)17(18)7-11-28(23,30)5/h13,17,19,21-24,31,33-36H,7-12,14-16H2,1-6H3/t17-,19-,21+,22-,23-,24+,26+,27+,28+,29+,30+/m0/s1
4.3 InChlKey
SCLSNXHKWDOWGD-YPYAAICYSA-N
4.4 Canonical SMILES
C[C@]12CC[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@@]5([C@H](OC(O5)(C)C)CC[C@](C)(CO)O)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
