3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
-2.6400 2.9487 -0.9465 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8400 -1.0416 -0.8489 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9338 -2.8503 0.6901 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8213 4.0455 0.7455 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4790 -2.3202 -0.4745 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5734 0.2758 1.8506 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7967 -3.4550 0.3338 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4284 -2.3370 -1.5373 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1257 -1.0247 -0.4335 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3824 1.6286 0.6003 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7828 1.0742 -0.2829 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2869 -0.1547 0.1978 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6891 1.0225 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7705 -0.3120 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7370 -0.7675 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0022 1.9249 0.1808 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.2132 1.2737 -0.3471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8897 1.9391 0.0330 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8824 -0.4257 -0.0025 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2209 -2.4351 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6697 -2.1976 0.8009 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0440 3.1256 0.5245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4300 3.3543 0.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4707 -1.1164 -0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6075 -3.0684 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1907 -1.1675 -1.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2985 1.3256 2.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5452 1.3105 -1.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6540 0.0725 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4300 -0.7658 -1.1778 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2489 1.8570 -0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3005 2.8556 -1.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2079 0.9670 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1453 0.0004 0.7998 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8900 -1.3072 0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3777 -1.1025 0.2825 C 0 0 1 0 0 0 0 0 0 0 0 0
7.1812 -0.8186 1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9218 -2.3336 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0340 -0.0752 1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2136 1.7095 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0166 1.9020 0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3582 1.2939 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0138 2.4316 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1899 -0.6222 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9082 -2.3778 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5488 -3.1452 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4441 -2.1254 1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4611 3.9408 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8808 3.9271 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8817 -3.3002 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5804 -4.0428 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1695 -0.1999 -2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0723 -1.7058 -2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3324 -1.7362 -2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6176 1.7005 2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3722 0.2577 2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1255 1.8179 2.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3463 2.3592 -2.0556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3210 0.7548 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3882 0.9573 -2.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1988 0.2059 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8628 1.0647 0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6249 -0.4136 1.2870 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3669 0.2119 -1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0247 -1.5127 -1.8597 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4981 -0.9968 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3808 3.5780 -0.9142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9268 -1.9685 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8535 -3.7220 1.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4224 2.8886 -2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1391 2.6155 -2.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5070 3.8609 -1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0671 0.9203 -0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7534 -1.9281 1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3924 -1.8378 -0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5581 -0.2735 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0628 -1.6164 2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2499 -0.7409 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8636 0.1227 2.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1543 -4.2459 -0.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 67 1 0 0 0 0
2 19 1 0 0 0 0
2 68 1 0 0 0 0
3 21 1 0 0 0 0
3 69 1 0 0 0 0
4 22 2 0 0 0 0
5 24 2 0 0 0 0
6 34 2 0 0 0 0
7 38 1 0 0 0 0
7 80 1 0 0 0 0
8 38 2 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 20 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
10 27 1 0 0 0 0
11 16 1 0 0 0 0
11 19 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 17 1 0 0 0 0
12 39 1 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 24 1 0 0 0 0
15 21 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 23 1 0 0 0 0
16 31 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 24 1 0 0 0 0
19 44 1 0 0 0 0
20 25 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 25 1 0 0 0 0
21 47 1 0 0 0 0
22 23 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
28 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
29 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
30 66 1 0 0 0 0
31 32 1 0 0 0 0
31 33 2 0 0 0 0
32 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
33 34 1 0 0 0 0
33 73 1 0 0 0 0
34 35 1 0 0 0 0
35 36 1 0 0 0 0
35 74 1 0 0 0 0
35 75 1 0 0 0 0
36 37 1 0 0 0 0
36 38 1 0 0 0 0
36 76 1 0 0 0 0
37 77 1 0 0 0 0
37 78 1 0 0 0 0
37 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-2-methyl-4-oxo-6-[(3S,5R,7S,10S,12S,13R,14R,17R)-3,7,12-trihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-5-enoic acid
4.2 InChl
InChI=1S/C30H42O8/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/h10,15,17-20,25,32-33,36H,8-9,11-13H2,1-7H3,(H,37,38)/b14-10-/t15?,17-,18+,19+,20+,25-,28+,29+,30+/m1/s1
4.3 InChlKey
YPBOVCHDEBYUDW-HRLXDLDBSA-N
4.4 Canonical SMILES
CC(CC(=O)C=C(C)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C)O)O)C)C)C(=O)O
4.5 lsomeric SMILES
CC(CC(=O)/C=C(/C)\[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)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
