3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 88 0 1 0 0 0 0 0999 V2000
3.5394 -0.7610 -1.7531 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6447 -2.9691 0.2322 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2742 -2.5612 0.3976 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8462 2.7375 1.1618 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5566 -0.9422 1.4414 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1687 -1.7274 -0.6525 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1530 -3.0378 -1.8206 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8604 -4.6932 1.5550 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3526 -0.3338 0.7464 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1078 -0.8874 0.4069 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5463 1.0376 -0.0082 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1701 0.1798 0.7966 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0051 1.6562 -0.0051 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4142 2.0501 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0762 0.5412 0.2566 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6255 -2.0889 1.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9891 1.4869 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4237 -1.3439 0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7159 -0.8139 -0.3552 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4584 -0.5969 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1681 -2.0161 1.1702 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5591 -0.1749 2.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2180 -1.2906 -1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5035 1.0785 0.0002 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1831 2.3666 -1.3838 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2945 2.7335 1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6431 -0.1452 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7228 2.3105 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5361 3.0366 1.4373 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5931 0.0442 0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8164 1.2557 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8443 -1.0254 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2596 -1.9522 -2.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4237 -4.2817 0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2355 1.5490 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0979 -1.7439 -3.8504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9777 -5.1683 -0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3594 2.9169 -1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7805 4.0532 -0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1952 4.1863 0.6676 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8533 5.3346 -1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3953 0.7924 -1.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0706 0.4315 1.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4685 2.3523 1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5370 2.9611 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0790 0.3330 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3406 -1.9775 2.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1951 -3.0270 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1067 1.3575 -1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6665 2.2678 0.3836 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4993 -1.5416 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6133 -2.2065 2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4730 0.3625 2.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7537 0.3776 2.7613 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6412 -1.1499 2.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4023 -2.1638 -1.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2370 -1.5630 -1.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0753 -0.4958 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6219 1.3944 -1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1203 2.9281 -1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3833 3.0946 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1622 1.6551 -2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4783 3.3338 1.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7151 3.8385 2.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5508 -0.7894 -0.4145 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5919 0.4855 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5005 -0.3543 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6148 1.9796 0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1638 1.4087 -1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9672 1.4315 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5224 0.8271 -1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2672 -1.0585 -4.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8754 -2.7011 -4.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0255 -1.3488 -4.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4766 -4.9574 -1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0553 -5.0106 -0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7988 -6.2144 -0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3519 -1.5159 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0656 2.9609 -2.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6108 4.9727 1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2551 4.4530 0.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0448 3.2703 1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5489 5.2023 -2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1968 6.0902 -1.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8780 5.7207 -1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 33 1 0 0 0 0
2 21 1 0 0 0 0
2 34 1 0 0 0 0
3 18 2 0 0 0 0
4 28 2 0 0 0 0
5 32 1 0 0 0 0
5 78 1 0 0 0 0
6 32 2 0 0 0 0
7 33 2 0 0 0 0
8 34 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 42 1 0 0 0 0
12 17 1 0 0 0 0
12 20 1 0 0 0 0
12 43 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 17 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
15 46 1 0 0 0 0
16 21 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 19 1 0 0 0 0
19 51 1 0 0 0 0
20 21 1 0 0 0 0
20 27 2 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 28 1 0 0 0 0
24 30 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 29 2 0 0 0 0
26 63 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
28 29 1 0 0 0 0
29 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 35 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
33 36 1 0 0 0 0
34 37 1 0 0 0 0
35 38 1 0 0 0 0
35 70 1 0 0 0 0
35 71 1 0 0 0 0
36 72 1 0 0 0 0
36 73 1 0 0 0 0
36 74 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
37 77 1 0 0 0 0
38 39 2 0 0 0 0
38 79 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
40 82 1 0 0 0 0
41 83 1 0 0 0 0
41 84 1 0 0 0 0
41 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2Z)-2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
4.2 InChl
InChI=1S/C33H44O8/c1-17(2)10-9-11-21(30(38)39)26-22-12-13-25-31(6)15-14-23(36)18(3)27(31)28(41-20(5)35)29(37)33(25,8)32(22,7)16-24(26)40-19(4)34/h10,14-15,18,22,24-25,27-28H,9,11-13,16H2,1-8H3,(H,38,39)/b26-21-/t18-,22+,24+,25+,27-,28+,31-,32+,33-/m1/s1
4.3 InChlKey
MDFZYGLOIJNNRM-OAJDADRGSA-N
4.4 Canonical SMILES
CC1C2C(C(=O)C3(C(C2(C=CC1=O)C)CCC4C3(CC(C4=C(CCC=C(C)C)C(=O)O)OC(=O)C)C)C)OC(=O)C
4.5 lsomeric SMILES
C[C@H]1[C@@H]2[C@@H](C(=O)[C@]3([C@H]([C@]2(C=CC1=O)C)CC[C@@H]\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\C(=O)O)OC(=O)C)C)C)OC(=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
