3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
-1.4324 2.5494 -0.1860 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4209 0.1815 1.4462 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0994 3.8012 -0.4958 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9613 -0.9889 -0.7453 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2334 0.3636 -0.8769 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2939 0.2304 -0.9514 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8119 -0.5118 0.3188 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4261 -0.4873 -0.7728 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5240 -1.6148 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3771 -0.7445 0.2523 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9611 1.0563 -2.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0014 -1.7984 0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4224 0.5938 -1.8787 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9919 1.5994 -1.0924 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5034 -1.5422 -0.9798 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6857 -1.9715 -1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1026 0.5094 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8814 -1.0767 1.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4654 1.5399 -0.8369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7327 -1.9144 -0.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6011 0.5638 -0.0635 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4022 -1.0736 1.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9286 -0.9506 -0.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0004 0.2508 1.3751 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3981 -2.6209 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3277 -0.1758 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7239 0.4494 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1520 1.1666 1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1249 0.2433 2.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2420 2.3726 1.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4594 0.9525 0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5604 -0.3581 -1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6233 0.1697 1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6044 0.0231 0.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8344 -0.9812 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9578 -2.5995 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8813 2.1463 -1.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5596 0.7491 -2.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2711 -2.6065 -0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2618 -2.1513 1.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7823 0.2069 -2.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0696 1.4325 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8221 1.9617 -2.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3783 -2.0309 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3805 -2.1697 -2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0591 -1.5959 -2.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1568 -2.9438 -1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4723 -0.3453 2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5083 -2.0574 2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0518 2.3923 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3884 -2.8758 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8127 -2.0198 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2911 -1.7801 -1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0089 1.5462 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0848 -0.1397 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8452 -1.9084 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6726 -1.2492 2.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6526 -1.7607 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0402 -0.2854 -1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6754 1.0595 2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2309 -2.1992 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3270 -3.2021 0.1580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6233 -3.3543 -0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6036 0.6231 0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2733 -0.8598 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7166 -0.5448 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7619 1.1533 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4540 -0.3396 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3773 4.1685 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1779 1.5286 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1074 -0.0313 3.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5864 0.7414 3.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6896 -0.6746 2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2228 2.0797 2.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6344 2.9752 2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1934 3.0184 0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 14 1 0 0 0 0
2 24 1 0 0 0 0
2 66 1 0 0 0 0
3 69 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 11 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 33 1 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 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 64 1 0 0 0 0
26 65 1 0 0 0 0
27 28 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,7S,8S,9S,10R,13R,14S,17R)-7-hydroperoxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)30-29/h16-18,20-25,28-29H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,24-,25+,26+,27-/m1/s1
4.3 InChlKey
KJIGLXGIVLBXCF-RVOWOUOISA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2C(C=C4C3(CCC(C4)O)C)OO)C
4.5 lsomeric SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)OO)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
