3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
7.4528 0.4459 0.7544 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6315 -2.3269 -0.2878 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8306 -2.0428 1.9564 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7436 1.0152 -0.3607 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2018 -0.4556 -0.3875 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2722 0.7844 -0.4349 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3217 -0.4486 -0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5733 0.4994 0.2951 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0097 -1.0227 -1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2375 1.6887 0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0198 0.4957 0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4092 -0.3812 -1.4439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1533 -0.8975 -0.1306 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3029 1.6332 0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9760 -1.5687 -1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1346 1.9860 -0.8024 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4772 -1.4040 -1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2861 1.8745 -1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5594 -1.3203 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7191 -0.9737 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0714 0.7764 1.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0466 1.6468 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4780 0.2833 2.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3131 -0.0103 0.8549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6172 1.5678 -0.8833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9066 3.1196 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1801 -2.3910 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3212 -0.6713 -1.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1611 0.9768 0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6011 0.5666 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1133 -0.6668 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5512 -1.0484 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1398 -1.7306 0.8168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5784 0.4290 0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0756 -2.1164 -1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5656 -0.7404 -2.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6651 1.2107 1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5169 2.7404 0.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7422 -0.0483 -2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1358 -1.1157 -1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8394 -1.5959 0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5690 1.6057 2.0596 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6783 2.5871 0.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7910 -2.5096 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5207 -1.6705 -2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8726 2.3632 -1.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8912 -2.3731 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6527 -0.7149 -2.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7965 1.8536 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7361 1.5380 -2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5522 2.9285 -1.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2065 -2.3511 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0928 -0.9466 1.7795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6348 -1.3914 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3958 0.3041 2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0201 1.8532 1.9552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1282 1.7962 -0.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7608 1.4731 -1.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6146 2.6106 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4265 -0.6377 2.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9938 1.0269 2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2141 2.4484 -1.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7626 0.8509 -1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0118 3.7000 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7338 3.8378 0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8619 2.7623 1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8316 -2.6577 1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2742 -2.4618 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8057 -3.1478 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0198 -1.4156 -2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4174 -0.6870 -1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0327 0.3132 -1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5572 0.1340 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1136 1.7289 1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2857 1.3668 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9641 -1.4486 1.1780 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1612 -0.1899 -0.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6408 -1.8138 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9858 -3.0298 -0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 33 1 0 0 0 0
2 79 1 0 0 0 0
3 33 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
6 34 1 0 0 0 0
7 11 2 0 0 0 0
7 15 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 21 1 0 0 0 0
8 22 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 14 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 20 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
16 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 24 1 0 0 0 0
20 27 1 0 0 0 0
20 28 1 0 0 0 0
21 23 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 24 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
25 29 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
29 30 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 31 2 0 0 0 0
30 75 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z,6R)-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid
4.2 InChl
InChI=1S/C30H46O3/c1-19(9-8-10-20(2)26(32)33)21-13-17-30(7)23-11-12-24-27(3,4)25(31)15-16-28(24,5)22(23)14-18-29(21,30)6/h10,19,21,24H,8-9,11-18H2,1-7H3,(H,32,33)/b20-10-/t19-,21-,24+,28-,29-,30+/m1/s1
4.3 InChlKey
KDCSSVADTHDYGI-GOEVOFJGSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C(=O)O)C1CCC2(C1(CCC3=C2CCC4C3(CCC(=O)C4(C)C)C)C)C
4.5 lsomeric SMILES
C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)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
