3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 81 0 1 0 0 0 0 0999 V2000
0.9334 2.7795 -0.6700 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6792 -0.6298 0.7249 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6348 2.0048 0.6932 O 0 0 0 0 0 0 0 0 0 0 0 0
9.0720 -0.2234 0.7144 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5245 -0.8748 -0.5619 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0330 0.5448 -0.1894 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0510 -0.6445 -0.4579 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8530 1.4316 -1.1052 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2491 0.7649 -1.0669 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5523 0.5419 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8131 -0.6392 0.1803 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0551 -1.9110 0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2595 -0.6565 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3692 0.8282 0.1094 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9514 -1.6958 -1.0947 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1579 -1.3244 -2.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2089 0.9762 1.2946 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5545 -1.7503 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9358 0.9466 0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7054 1.6337 -1.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2157 1.5607 -0.9387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3337 -1.2941 1.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2836 -1.4986 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4314 -1.2897 -0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6802 -0.7911 2.0096 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5333 -0.2188 0.9082 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6610 -3.0710 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5710 0.9849 -1.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3566 2.2408 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8697 -1.1122 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3126 -0.6930 0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7896 0.5657 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9578 1.8141 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2730 0.6997 0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2821 -0.5914 0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4729 1.4432 -2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9574 1.3513 -0.4751 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6408 0.7186 -2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3924 -1.8365 1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1141 -2.9334 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0272 1.3028 1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7681 -1.7615 -2.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9172 -1.2803 -2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6414 -0.7075 -2.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4565 -2.3588 -2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2434 1.9572 1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2313 0.2844 2.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2706 1.0700 1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0760 -2.6251 0.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0010 2.6858 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0124 1.2915 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6769 2.4169 -1.3325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6132 -1.1384 2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3985 -2.3833 1.3722 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3620 -1.6763 -1.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0262 -1.0371 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8178 -2.4918 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0575 -2.0593 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6285 -0.3686 -1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5360 -0.0067 2.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2210 -1.6058 2.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5573 3.2389 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7942 -3.5492 -0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4988 -3.7511 -0.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5302 -3.0314 0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6659 1.0097 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2701 1.8789 -1.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3101 0.1105 -1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9850 3.1318 0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4484 2.3219 0.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9773 2.2662 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2573 -0.3845 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7598 -2.0555 1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0068 -1.5319 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1511 2.4009 -0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8859 1.6175 0.6611 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1940 2.4307 1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6088 2.1155 0.7308 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 62 1 0 0 0 0
2 26 2 0 0 0 0
3 34 1 0 0 0 0
3 78 1 0 0 0 0
4 34 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 36 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 13 1 0 0 0 0
10 21 2 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 18 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 18 2 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 41 1 0 0 0 0
15 24 1 0 0 0 0
15 27 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 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
19 26 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
22 25 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 30 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 26 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 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 31 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 32 2 0 0 0 0
31 74 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,6R)-6-[(5R,10S,13R,14R,15S,17R)-15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
4.2 InChl
InChI=1S/C30H44O4/c1-18(9-8-10-19(2)26(33)34)22-17-25(32)30(7)21-11-12-23-27(3,4)24(31)14-15-28(23,5)20(21)13-16-29(22,30)6/h10-11,13,18,22-23,25,32H,8-9,12,14-17H2,1-7H3,(H,33,34)/b19-10+/t18-,22-,23+,25+,28-,29-,30-/m1/s1
4.3 InChlKey
SNZQBBATMLGADX-VVUVUVSISA-N
4.4 Canonical SMILES
CC(CCC=C(C)C(=O)O)C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)O
4.5 lsomeric SMILES
C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1C[C@@H]([C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C)O
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
