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
-0.6845 -2.4776 -1.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3857 2.3930 1.6577 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2990 3.3781 -0.5985 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8873 -2.9177 -0.5171 O 0 0 0 0 0 0 0 0 0 0 0 0
7.6227 -0.5311 -0.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7555 -0.6008 -1.7053 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2159 -1.7401 1.9047 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9365 0.2296 2.9961 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3658 -0.0829 -0.8751 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7702 0.9904 -0.9556 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5212 -1.0486 1.0016 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3903 0.1972 1.4391 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8379 0.6376 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2877 -0.6424 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4688 0.5126 -1.7993 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2345 -1.4105 -1.3426 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4201 1.7592 0.8956 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4830 1.3404 1.9043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5427 0.5930 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0947 2.2591 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5101 1.9960 -1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4390 -2.0586 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5135 -1.7446 -0.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9430 -0.2450 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4964 1.1233 -2.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9868 -1.7479 2.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9022 -1.9807 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4637 -0.6294 0.2793 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8247 -0.1177 -1.7548 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4039 1.7294 1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1000 1.0199 -0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0260 -1.2178 -2.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7282 0.3018 -0.8519 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1193 -0.2205 -0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7113 -0.1841 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2260 0.0522 0.6717 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5618 1.5294 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8156 -0.4441 1.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9223 -0.1080 2.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1288 0.4817 -2.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4917 -1.3743 -2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8307 2.5182 0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0594 2.2197 2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9861 1.0322 2.8354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1597 2.2925 -0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7191 2.6293 -2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3735 -1.8938 -0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1067 -3.0894 0.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3059 0.7004 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1979 -0.6219 1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7652 -0.9672 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8140 1.3454 -3.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0637 0.2281 -2.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2131 1.9546 -2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2949 -1.1086 2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8060 -2.0214 2.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 -2.6712 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4702 -2.7491 0.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0374 -2.1450 1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8549 2.6751 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7471 1.4784 2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2986 1.9176 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9689 1.1571 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4675 0.2754 -1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5667 1.9731 -0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2952 -3.2684 -1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7772 3.1681 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5143 -0.8170 -3.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6417 -2.0263 -2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0837 -1.6679 -3.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4998 1.0275 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4774 -1.1541 1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2155 0.5817 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7127 -0.5109 -0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1099 2.1587 1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2030 1.8784 -0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6450 1.6888 0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6005 -2.0544 2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 66 1 0 0 0 0
2 17 1 0 0 0 0
2 67 1 0 0 0 0
3 20 2 0 0 0 0
4 23 2 0 0 0 0
5 28 2 0 0 0 0
6 34 2 0 0 0 0
7 38 1 0 0 0 0
7 78 1 0 0 0 0
8 38 2 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 20 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 22 1 0 0 0 0
11 26 1 0 0 0 0
12 18 1 0 0 0 0
12 19 1 0 0 0 0
12 39 1 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 23 1 0 0 0 0
15 21 1 0 0 0 0
15 29 1 0 0 0 0
15 40 1 0 0 0 0
16 23 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 28 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 27 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
27 28 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
29 32 1 0 0 0 0
29 33 2 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 34 1 0 0 0 0
33 71 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 72 1 0 0 0 0
35 73 1 0 0 0 0
36 37 1 0 0 0 0
36 38 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
4. 国际命名与标识
4.1 IUPAC Name
(E,2S)-6-[(7S,10S,12S,13R,14R)-7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acid
4.2 InChl
InChI=1S/C30H40O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h10,15,17-19,25,32,36H,8-9,11-13H2,1-7H3,(H,37,38)/b14-10+/t15-,17?,18-,19?,25+,28-,29-,30-/m0/s1
4.3 InChlKey
UFIFFDILGAASQL-XYZDLWCTSA-N
4.4 Canonical SMILES
CC(CC(=O)C=C(C)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)O)C)C)C(=O)O
4.5 lsomeric SMILES
C[C@@H](CC(=O)/C=C(\C)/C1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](CC4[C@@]3(CCC(=O)C4(C)C)C)O)O)C)C)C(=O)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
