3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
-4.8343 0.4129 -1.0031 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0194 -2.2689 -1.5754 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3056 -1.6682 1.0765 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4948 -0.7839 0.8456 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4763 0.9050 1.9717 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5017 -0.0905 -0.5781 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2954 1.1391 0.0930 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7969 1.2945 -0.2826 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4293 0.3130 -1.0207 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4088 -0.4678 0.6231 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5586 0.5420 0.4079 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9214 0.5320 -0.6504 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5800 2.1588 0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5210 2.4461 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0507 -1.1306 -0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5914 0.1373 -1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0952 2.0105 0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5620 -1.2322 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9739 2.0101 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9089 -1.9253 0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8448 0.2643 1.2204 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1385 0.5237 1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1821 0.8164 -2.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9616 0.2131 -1.7192 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0294 -2.1389 1.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1717 -1.2252 1.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0523 1.0651 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3756 0.5283 -1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8209 -1.2449 -2.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7445 -0.2503 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1226 0.1179 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1570 -0.7183 0.7624 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1538 -2.1940 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4108 -0.0912 1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8253 1.8840 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9225 -0.3041 1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1276 -0.1055 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3048 3.2140 0.6105 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3191 1.9034 1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4460 3.0121 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1814 3.1153 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2309 -1.6107 0.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3608 -1.7480 -1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3661 0.9705 -2.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7620 -0.7376 -2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5261 2.4277 1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4524 2.6408 -0.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4045 2.6686 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5826 2.1113 0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0807 -2.5999 0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2753 -2.2090 -0.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6652 0.5369 2.2696 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7032 -0.4035 1.6422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4765 1.2172 2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8980 0.2981 1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5121 1.8505 -2.6164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8716 0.7765 -2.7631 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6975 0.2100 -3.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8213 0.8509 -2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7095 -1.9214 2.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3742 -3.1776 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3391 0.7734 -0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8519 2.1407 0.7283 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9215 0.8924 1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1033 0.2930 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4805 1.6050 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6676 -1.9277 -1.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0264 -1.3870 -2.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7375 -1.5687 -2.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6461 -1.3217 -0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0680 -0.0044 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2469 1.1776 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6453 -2.4077 -0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1514 -2.6267 0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6938 -2.7255 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3323 -0.3890 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 16 1 0 0 0 0
2 18 2 0 0 0 0
3 26 2 0 0 0 0
4 34 1 0 0 0 0
4 76 1 0 0 0 0
5 34 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
8 13 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 20 1 0 0 0 0
10 36 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
12 19 1 0 0 0 0
12 24 1 0 0 0 0
12 37 1 0 0 0 0
13 17 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 19 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
15 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
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 25 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 28 1 0 0 0 0
24 29 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 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 30 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 31 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 32 2 0 0 0 0
31 72 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 73 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,6R)-2-methyl-6-[(1R,4S,5S,8R,9R,12R,13S,17R)-5,9,17-trimethyl-11,16-dioxo-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecan-8-yl]hept-2-enoic acid
4.2 InChl
InChI=1S/C29H42O5/c1-17(7-6-8-18(2)25(32)33)20-11-13-26(4)22-12-14-29-19(3)21(30)9-10-23(29)28(22,16-34-29)24(31)15-27(20,26)5/h8,17,19-20,22-23H,6-7,9-16H2,1-5H3,(H,32,33)/b18-8+/t17-,19+,20-,22+,23+,26+,27-,28-,29+/m1/s1
4.3 InChlKey
MCUZNXISZNDGTB-HQNZZVEPSA-N
4.4 Canonical SMILES
CC1C(=O)CCC2C13CCC4C2(CO3)C(=O)CC5(C4(CCC5C(C)CCC=C(C)C(=O)O)C)C
4.5 lsomeric SMILES
C[C@H]1C(=O)CC[C@@H]2[C@]13CC[C@@H]4[C@@]2(CO3)C(=O)C[C@]5([C@]4(CC[C@@H]5[C@H](C)CC/C=C(\C)/C(=O)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 朝鲜白头翁 |
Korean Pulsatilla |
Pulsatilla cernua |
| 黄褐毛忍冬 |
Yellowhair Honeysuckle |
Lonicera fulvotomentosa |
| 锦灯笼 |
Calyx Seu Fructus Physalis |
- |
| 荔枝核 |
Litchi seed |
Semen Litchi |
| 菱形常春藤 |
Japanese Ivy |
Hedera rhombea |
| 罗汉果 |
Grosvenor Momordica Fruit |
Fructus Momordicae |
| 木通 |
Akebia, Clematis stem |
Caulis Aristolochiae seu Clematis |
| 三棱 |
Common Burreed Tuber |
Rhizoma Sparganii |
| 无患子皮 |
Sapindi Mukorossiperic Arpium |
- |
| 无患子叶 |
Chinese Soapberry Leaf |
Sapindus mukorossi |
7. 相关靶点
8. 相关疾病
