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
6.5150 2.1184 1.1729 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2681 -0.8964 0.3277 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3055 -1.7279 -0.5876 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5778 -1.7129 0.2188 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6984 0.8311 -0.4631 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1015 -1.1473 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7564 -0.2398 0.0033 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2806 0.1955 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5695 -3.1487 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3233 0.5331 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0853 -3.1809 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0895 1.1538 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2341 0.2608 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2371 -2.1308 -0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6239 -1.5115 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8152 2.0534 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6562 -1.4301 1.2581 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8166 -0.8383 1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6753 -1.7371 -2.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2121 1.5417 1.0934 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2330 2.6028 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8754 1.3091 -1.9246 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0163 0.4936 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0363 -0.8174 0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1605 0.0281 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8387 -2.3840 1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8264 0.4457 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3478 1.8554 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5949 2.2921 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9203 3.7595 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7586 1.4289 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0210 -1.5456 -0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4348 -0.5343 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0048 -3.3424 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2936 -3.9357 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9344 1.2113 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7583 0.5521 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6156 -3.7765 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2451 -3.6593 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2195 1.7035 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1065 1.8985 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2548 -2.7601 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0548 -2.7993 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3605 -2.2698 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8043 -1.2968 -1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4665 1.7759 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1669 2.8709 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2782 -1.6154 2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4330 -0.1374 2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8885 -1.8103 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2180 -0.5062 1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5783 -0.7487 -2.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0072 -2.4073 -2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6903 -2.0921 -2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9195 1.2741 2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5720 3.0316 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2369 3.4450 1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8217 1.8162 -2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7997 0.4885 -2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1003 2.0350 -2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7199 1.4058 -1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9083 -0.3453 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0904 0.5991 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1652 -1.7348 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5334 -1.0829 1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0450 -0.4748 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3940 0.7340 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9237 0.1266 1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1755 -2.4115 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5729 -3.4080 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6904 -2.0972 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0527 1.5658 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6215 -0.2579 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1043 0.3938 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5949 2.5981 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0542 4.3619 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2721 4.1343 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7064 3.9248 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1529 1.7543 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5146 0.3695 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5591 1.5160 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 72 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 19 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
4 32 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
5 22 1 0 0 0 0
6 8 2 0 0 0 0
6 14 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 33 1 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 20 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 21 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 25 1 0 0 0 0
17 26 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 21 1 0 0 0 0
20 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 27 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
27 28 1 0 0 0 0
27 73 1 0 0 0 0
27 74 1 0 0 0 0
28 29 2 0 0 0 0
28 75 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
4.2 InChl
InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22+,25+,26+,28-,29+,30-/m1/s1
4.3 InChlKey
CAHGCLMLTWQZNJ-WZLOIPHISA-N
4.4 Canonical SMILES
CC(CCC=C(C)C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4(C)C)O)C)C)C
4.5 lsomeric SMILES
C[C@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 霸王鞭 |
Royle Euphorbia Latex |
Euphorbia royleana |
| 冬葵果 |
Cluster Mallow Fruit |
Fructus Malvae |
| 甘遂 |
root of Gansui |
Radix Kansui |
| 火殃勒 |
Ancients Euphorbia |
Euphorbia antiquorum |
| 京大戟 |
Peking Euphorbia Root |
Radix Euphorbiae Pekinensis |
| 罗布麻叶 |
Apocyniveneti Folium |
- |
| 猫眼草 |
Lunulatae Herba |
- |
| 千金子 |
Caper Euphorbia Seed |
Semen Euphorbiae |
| 细叶大戟 |
Narrowleaf Euphorbia |
Euphorbia esula var. cyparissoides |
7. 相关靶点
8. 相关疾病
