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
4.3554 -0.9013 1.6932 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9617 -2.1465 -1.7346 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0171 0.4575 0.0651 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6986 0.3920 -0.1277 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0768 -0.7525 0.5572 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2539 0.5797 0.4446 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7357 0.6043 -0.1186 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1156 0.1258 0.4375 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5436 -0.7610 0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4328 -0.7529 0.2578 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0821 1.7208 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4090 1.8029 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8220 -1.9718 0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2537 -1.4115 0.3908 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5238 1.7746 0.5422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6900 -1.9659 -0.3506 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1975 -1.8692 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9346 -0.7552 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6769 0.3027 -1.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2656 0.8452 -0.2532 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7323 0.8333 -1.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0145 1.7640 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6730 0.4290 0.5371 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0789 2.3627 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5814 0.4576 0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5781 -0.1468 -0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8919 -0.5475 0.3468 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.0920 0.1678 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0051 -2.0751 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9778 1.6949 -0.2574 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4322 -0.2573 0.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0573 -0.5780 1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3153 0.6693 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1182 0.4116 1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1885 1.8299 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5572 2.5923 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4797 1.9366 -1.1056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8179 2.7175 0.4233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6613 -2.7460 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6484 -2.4282 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8173 -1.7553 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7736 -1.7802 1.2823 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4153 1.7289 1.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1071 2.7413 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0215 -2.8764 0.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6535 -2.7987 -0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0997 -0.7564 -1.1777 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4035 -1.6798 0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3393 0.2099 -2.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2351 -0.5614 -2.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1143 1.1952 -2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3017 0.5658 -1.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7019 0.6228 -2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9892 0.2114 -2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5026 1.8758 -1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1667 2.0004 -0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5230 2.5677 0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7120 0.3093 1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8019 -1.7304 1.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7366 2.6958 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0292 2.8760 -0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3967 2.7207 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7096 0.6874 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5091 -2.9562 -2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4264 -0.3939 0.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4519 -0.3774 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8815 -0.2638 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1145 -0.1088 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8413 -2.4378 0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0996 -2.5546 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1522 -2.4230 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8516 2.1749 -0.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9097 2.0327 0.7824 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0967 2.0609 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4414 -0.0866 1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2605 0.3102 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6402 -1.3154 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 59 1 0 0 0 0
2 16 1 0 0 0 0
2 64 1 0 0 0 0
3 23 1 0 0 0 0
3 65 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 32 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 33 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 21 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 34 1 0 0 0 0
9 17 2 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 22 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
18 23 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 24 1 0 0 0 0
20 25 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 26 2 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
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 67 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
28 68 1 0 0 0 0
29 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,5R,6R,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
4.2 InChl
InChI=1S/C28H46O3/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25(30)28(31)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-25,29-31H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,22+,23-,24-,25+,26+,27+,28-/m0/s1
4.3 InChlKey
ARXHRTZAVQOQEU-BRVLHLJYSA-N
4.4 Canonical SMILES
CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC(C4(C3(CCC(C4)O)C)O)O)C
4.5 lsomeric SMILES
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C
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
