3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 84 0 1 0 0 0 0 0999 V2000
6.5363 -0.7531 1.3072 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0614 3.2767 -0.3748 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0119 1.8815 -1.8935 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1167 -1.2389 -0.8685 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8229 -0.7689 0.2967 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3588 -0.2915 -0.9372 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0905 -1.6222 0.0421 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3202 0.7255 0.4976 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9786 -0.0686 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3013 0.1087 -0.5688 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8454 -1.1839 -2.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2089 -1.6401 -1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0883 -1.0255 1.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3990 -0.7592 -1.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6619 0.0961 -1.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7860 0.6406 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5857 -2.7270 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3150 -0.4530 1.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0149 0.6774 1.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2051 0.7457 0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3794 -1.1761 0.7233 C 0 0 1 0 0 0 0 0 0 0 0 0
6.3430 0.6048 0.8967 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4218 1.2786 1.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9140 2.1973 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9461 2.0584 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6772 -0.2851 -1.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5730 -2.0979 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1747 -1.1191 2.2408 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9326 -1.4490 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1272 -0.2200 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3206 1.0394 0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3210 1.4774 1.6984 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5136 2.0712 -0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0156 0.6902 -1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9056 -2.6509 0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3916 -0.9535 -0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5304 -1.8164 -2.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9310 -0.1640 -2.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4449 -2.6520 -1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9958 -0.9725 -1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0328 -2.0933 1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5950 -0.5450 2.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9548 -0.7496 -2.9721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7152 -1.7896 -1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3437 -0.3368 -2.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4314 1.1066 -2.3237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2252 -3.4209 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0160 -3.0932 -1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3472 -2.8514 0.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7458 -0.2907 2.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0834 -0.3642 2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4138 1.2118 2.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7607 0.9982 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3354 1.4076 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8211 1.0536 1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6232 -0.1668 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3288 1.0850 0.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3842 2.3582 1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8301 1.1435 2.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7166 2.9086 0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0929 2.5003 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5675 2.3645 -0.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0085 2.3169 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5024 2.8358 -0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5136 2.1359 -2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7404 -0.0685 -1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4847 -0.1462 -2.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5169 -1.3437 -1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5539 -2.3976 -0.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4938 -3.0278 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6312 -0.2288 2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1302 -1.0633 2.7720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6580 -2.0095 2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9336 -0.7383 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7203 -2.1656 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0549 -1.2576 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1290 -0.4169 -1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3730 1.9664 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1334 2.1908 1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4723 0.6582 2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1811 3.9716 -1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 74 1 0 0 0 0
2 33 1 0 0 0 0
2 81 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 11 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 14 1 0 0 0 0
6 34 1 0 0 0 0
7 12 1 0 0 0 0
7 21 1 0 0 0 0
7 35 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 24 1 0 0 0 0
9 18 2 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 18 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 22 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
19 23 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 27 1 0 0 0 0
21 28 1 0 0 0 0
21 56 1 0 0 0 0
22 23 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 29 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 30 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 31 2 0 0 0 0
30 77 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,6R)-6-[(8S,10S,13R,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enoic acid
4.2 InChl
InChI=1S/C30H48O3/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/h10,14,19,21,23-25,31H,8-9,11-13,15-18H2,1-7H3,(H,32,33)/b20-10+/t19-,21-,23-,24?,25?,28-,29-,30+/m1/s1
4.3 InChlKey
UIRXJKGUEOMVRD-ARLMZJGNSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C(=O)O)C1CCC2(C1(CC=C3C2CCC4C3(CCC(C4(C)C)O)C)C)C
4.5 lsomeric SMILES
C[C@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC=C3[C@H]2CCC4[C@@]3(CCC(C4(C)C)O)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
