3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 1 0 0 0 0 0999 V2000
4.4785 -1.7354 -0.1687 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9972 0.2339 0.0242 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0480 0.4598 0.3836 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5072 2.4271 -0.8041 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2304 -1.4181 0.1128 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.3275 -0.1704 -0.4645 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4065 1.0162 0.2077 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5639 -2.5888 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8433 -0.0541 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6334 -1.5937 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9484 -2.4868 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6127 -1.1722 0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9073 0.8597 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4937 -0.3982 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5088 1.1446 -0.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0053 -1.0584 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8887 -0.5268 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7217 1.9639 0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8965 1.2455 -0.5081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6437 0.1467 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6915 0.5802 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1083 1.8239 0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5097 0.6376 1.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7563 0.6638 -0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1244 -0.1571 -1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0593 1.1366 1.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1753 1.9448 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0915 -3.5101 0.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6445 -2.6707 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7029 -1.7867 -1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0343 -2.4671 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8709 -2.5905 1.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5660 -3.3136 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9433 2.0084 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5931 -1.9188 0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2785 2.9394 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7274 2.6900 0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4394 -1.6425 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8330 3.0762 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2228 -0.0801 2.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6009 0.6654 1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1488 1.6374 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6291 1.6943 -1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4154 -0.0351 -1.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8189 0.4866 -0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 38 1 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 19 1 0 0 0 0
4 39 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 25 1 0 0 0 0
7 13 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 2 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
21 22 1 0 0 0 0
22 37 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(13aR)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
4.2 InChl
InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m1/s1
4.3 InChlKey
KNWVMRVOBAFFMH-OAHLLOKOSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C[C@@H]3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O
4.5 lsomeric SMILES
-
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 |
| 大黄 |
root and rhziome of Sorrel Rhubarb |
Radix et Rhizoma Rhei |
| 丁公藤 |
Stem of Taiwan Erycibe |
Caulis Erycibes |
| 东莨菪碱 |
Japanese Scopolia |
Scopolia japonica |
| 光叶丁公藤 |
Glabrousleaf Erycibe |
Erycibe schmidtii |
| 荷包牡丹根 |
Showy Bleedingheart Root |
Dicentra spectabilis |
| 黄花蒿 |
Sweet Wormwood Equivalent plant: Artemisia apiacea |
Artemisia annua |
| 九里香 |
Common Jasminorange Equivalent plant: Murraya pani |
Murraya paniculata [Syn. Chalcas paniculata] |
| 菊花黄连 |
Yellowflower Corydalis |
Corydalis pallida |
| 苦地丁 |
all - grass of Bunge Corydalis |
Herba Corydalis bungeae |
| 石榴皮 |
Pomegrate Rind |
Pericarpium Grati |
7. 相关靶点
8. 相关疾病
